2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile

C308H166F3N29O2S6 — CID 158703221

IUPAC2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c(F)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23.[C-]#[N+]c1c([N+]#[C-])c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c([N+]#[C-])c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C60H34N4S.C56H28N6S.C50H24N6OS.C50H32N4S.C48H24FN5S.C44H24F2N4OS/c1-62-54-35-44(39-16-10-17-40(28-39)45-33-52-48-20-8-9-21-55(48)64-59(52)53(34-45)49-26-27-65-60(49)64)29-46(36-61)58(54)43-18-11-19-47(30-43)63-56-24-22-41(37-12-4-2-5-13-37)31-50(56)51-32-42(23-25-57(51)63)38-14-6-3-7-15-38;1-59-52-51(38-17-11-16-35(26-38)39-29-44-40-18-9-10-19-48(40)62-54(44)45(30-39)41-24-25-63-56(41)62)46(31-57)47(32-58)55(53(52)60-2)61-49-22-20-36(33-12-5-3-6-13-33)27-42(49)43-28-37(21-23-50(43)61)34-14-7-4-8-15-34;1-53-47-45(29-18-20-33(21-19-29)55-41-14-5-7-16-43(41)57-44-17-8-6-15-42(44)55)38(27-51)39(28-52)46(48(47)54-2)31-11-9-10-30(24-31)32-25-36-34-12-3-4-13-40(34)56-49(36)37(26-32)35-22-23-58-50(35)56;1-31-14-18-39(19-15-31)53(40-20-16-32(2)17-21-40)41-11-7-10-35(26-41)48-38(30-51)25-36(29-46(48)52-3)33-8-6-9-34(24-33)37-27-44-42-12-4-5-13-47(42)54-49(44)45(28-37)43-22-23-55-50(43)54;1-51-44-42(27-24-34-32-16-6-11-21-41(32)54-45(34)35(25-27)33-22-23-55-48(33)54)43(49)46(52-37-17-7-2-12-28(37)29-13-3-8-18-38(29)52)36(26-50)47(44)53-39-19-9-4-14-30(39)31-15-5-10-20-40(31)53;1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h2-35H;3-30H;3-26H;4-29H,1-2H3;2-25H;4-21H,1,3H3
InChIKeyIHUOYHDMJQFQLI-UHFFFAOYSA-N
MW4554.31 g/mol
LogP86.66
Rot. Bonds28

About 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile

2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile (PubChem CID 158703221) has the molecular formula C308H166F3N29O2S6 and a molecular weight of 4554.31 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile
PubChem CID158703221
Molecular FormulaC308H166F3N29O2S6
Molecular Weight4554.31 g/mol
Exact Mass4550.21
IUPAC Name2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c(F)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23.[C-]#[N+]c1c([N+]#[C-])c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c([N+]#[C-])c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C60H34N4S.C56H28N6S.C50H24N6OS.C50H32N4S.C48H24FN5S.C44H24F2N4OS/c1-62-54-35-44(39-16-10-17-40(28-39)45-33-52-48-20-8-9-21-55(48)64-59(52)53(34-45)49-26-27-65-60(49)64)29-46(36-61)58(54)43-18-11-19-47(30-43)63-56-24-22-41(37-12-4-2-5-13-37)31-50(56)51-32-42(23-25-57(51)63)38-14-6-3-7-15-38;1-59-52-51(38-17-11-16-35(26-38)39-29-44-40-18-9-10-19-48(40)62-54(44)45(30-39)41-24-25-63-56(41)62)46(31-57)47(32-58)55(53(52)60-2)61-49-22-20-36(33-12-5-3-6-13-33)27-42(49)43-28-37(21-23-50(43)61)34-14-7-4-8-15-34;1-53-47-45(29-18-20-33(21-19-29)55-41-14-5-7-16-43(41)57-44-17-8-6-15-42(44)55)38(27-51)39(28-52)46(48(47)54-2)31-11-9-10-30(24-31)32-25-36-34-12-3-4-13-40(34)56-49(36)37(26-32)35-22-23-58-50(35)56;1-31-14-18-39(19-15-31)53(40-20-16-32(2)17-21-40)41-11-7-10-35(26-41)48-38(30-51)25-36(29-46(48)52-3)33-8-6-9-34(24-33)37-27-44-42-12-4-5-13-47(42)54-49(44)45(28-37)43-22-23-55-50(43)54;1-51-44-42(27-24-34-32-16-6-11-21-41(32)54-45(34)35(25-27)33-22-23-55-48(33)54)43(49)46(52-37-17-7-2-12-28(37)29-13-3-8-18-38(29)52)36(26-50)47(44)53-39-19-9-4-14-30(39)31-15-5-10-20-40(31)53;1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h2-35H;3-30H;3-26H;4-29H,1-2H3;2-25H;4-21H,1,3H3
InChIKeyIHUOYHDMJQFQLI-UHFFFAOYSA-N
XLogP86.66
TPSA301.25 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms348
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004554.31
LogP ≤ 586.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile with MolForge

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What is the IUPAC name of 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile (CID 158703221) is 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile is [C-]#[N+]c1c(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c(F)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1c(C#N)c(-c2cccc(-n3c4ccc(C)cc4c4cc(OC)ccc43)c2)c(F)c(F)c1-c1cc2c3ccccc3n3c4sccc4c(c1)c23.[C-]#[N+]c1c([N+]#[C-])c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c([N+]#[C-])c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.[C-]#[N+]c1cc(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)cc(C#N)c1-c1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1.
What is the InChIKey of 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile?
The InChIKey is IHUOYHDMJQFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N4S.C56H28N6S.C50H24N6OS.C50H32N4S.C48H24FN5S.C44H24F2N4OS/c1-62-54-35-44(39-16-10-17-40(28-39)45-33-52-48-20-8-9-21-55(48)64-59(52)53(34-45)49-26-27-65-60(49)64)29-46(36-61)58(54)43-18-11-19-47(30-43)63-56-24-22-41(37-12-4-2-5-13-37)31-50(56)51-32-42(23-25-57(51)63)38-14-6-3-7-15-38;1-59-52-51(38-17-11-16-35(26-38)39-29-44-40-18-9-10-19-48(40)62-54(44)45(30-39)41-24-25-63-56(41)62)46(31-57)47(32-58)55(53(52)60-2)61-49-22-20-36(33-12-5-3-6-13-33)27-42(49)43-28-37(21-23-50(43)61)34-14-7-4-8-15-34;1-53-47-45(29-18-20-33(21-19-29)55-41-14-5-7-16-43(41)57-44-17-8-6-15-42(44)55)38(27-51)39(28-52)46(48(47)54-2)31-11-9-10-30(24-31)32-25-36-34-12-3-4-13-40(34)56-49(36)37(26-32)35-22-23-58-50(35)56;1-31-14-18-39(19-15-31)53(40-20-16-32(2)17-21-40)41-11-7-10-35(26-41)48-38(30-51)25-36(29-46(48)52-3)33-8-6-9-34(24-33)37-27-44-42-12-4-5-13-47(42)54-49(44)45(28-37)43-22-23-55-50(43)54;1-51-44-42(27-24-34-32-16-6-11-21-41(32)54-45(34)35(25-27)33-22-23-55-48(33)54)43(49)46(52-37-17-7-2-12-28(37)29-13-3-8-18-38(29)52)36(26-50)47(44)53-39-19-9-4-14-30(39)31-15-5-10-20-40(31)53;1-23-11-13-36-30(17-23)31-21-27(51-3)12-14-37(31)49(36)26-8-6-7-24(18-26)38-34(22-47)42(48-2)39(41(46)40(38)45)25-19-32-28-9-4-5-10-35(28)50-43(32)33(20-25)29-15-16-52-44(29)50/h2-35H;3-30H;3-26H;4-29H,1-2H3;2-25H;4-21H,1,3H3.
What are the key properties of 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile?
2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile has a molecular weight of 4554.31 g/mol, XLogP of 86.66, 28 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-3-fluoro-5-isocyano-4-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-difluoro-2-isocyano-6-[3-(3-methoxy-6-methylcarbazol-9-yl)phenyl]-3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzonitrile;4,5-diisocyano-3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;3-(3,6-diphenylcarbazol-9-yl)-4,5-diisocyano-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2-dicarbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-isocyano-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile;3-isocyano-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 158703221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).