2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile

C406H270N28O4 — CID 158326808

IUPAC2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)c(C)c2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(-n2c3ccccc3c3ccccc32)c(C)c1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c1-c1ccccc1
InChIInChI=1S/2C62H46N4.C58H38N4.2C56H34N4O2.C56H34N4.C56H38N4/c1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)56-47(40-63)60(64-5)59(58(42-22-10-7-11-23-42)57(56)41-20-8-6-9-21-41)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)57-56(41-20-8-6-9-21-41)47(40-63)60(64-5)59(42-22-10-7-11-23-42)58(57)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-37-34-41(30-32-48(37)61-50-26-14-10-22-43(50)44-23-11-15-27-51(44)61)54-47(36-59)58(60-3)57(56(40-20-8-5-9-21-40)55(54)39-18-6-4-7-19-39)42-31-33-49(38(2)35-42)62-52-28-16-12-24-45(52)46-25-13-17-29-53(46)62;1-58-56-43(36-57)52(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)53(37-16-4-2-5-17-37)54(38-18-6-3-7-19-38)55(56)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-43(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-47(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-48-24-12-8-20-43(48)44-21-9-13-25-49(44)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-50-26-14-10-22-45(50)46-23-11-15-27-51(46)60;1-58-56-51(40-57)52(41-20-8-2-9-21-41)53(43-32-36-49(37-33-43)59(45-24-12-4-13-25-45)46-26-14-5-15-27-46)54(55(56)42-22-10-3-11-23-42)44-34-38-50(39-35-44)60(47-28-16-6-17-29-47)48-30-18-7-19-31-48/h2*6-39H,1-4H3;4-35H,1-2H3;2*2-35H;2-35H;2-39H
InChIKeyGPMWNPSOJVWAGI-UHFFFAOYSA-N
MW5604.82 g/mol
LogP112.12
Rot. Bonds46

About 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile

2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile (PubChem CID 158326808) has the molecular formula C406H270N28O4 and a molecular weight of 5604.82 g/mol. Its IUPAC name is 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
PubChem CID158326808
Molecular FormulaC406H270N28O4
Molecular Weight5604.82 g/mol
Exact Mass5600.18
IUPAC Name2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)c(C)c2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(-n2c3ccccc3c3ccccc32)c(C)c1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c1-c1ccccc1
InChIInChI=1S/2C62H46N4.C58H38N4.2C56H34N4O2.C56H34N4.C56H38N4/c1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)56-47(40-63)60(64-5)59(58(42-22-10-7-11-23-42)57(56)41-20-8-6-9-21-41)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)57-56(41-20-8-6-9-21-41)47(40-63)60(64-5)59(42-22-10-7-11-23-42)58(57)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-37-34-41(30-32-48(37)61-50-26-14-10-22-43(50)44-23-11-15-27-51(44)61)54-47(36-59)58(60-3)57(56(40-20-8-5-9-21-40)55(54)39-18-6-4-7-19-39)42-31-33-49(38(2)35-42)62-52-28-16-12-24-45(52)46-25-13-17-29-53(46)62;1-58-56-43(36-57)52(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)53(37-16-4-2-5-17-37)54(38-18-6-3-7-19-38)55(56)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-43(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-47(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-48-24-12-8-20-43(48)44-21-9-13-25-49(44)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-50-26-14-10-22-45(50)46-23-11-15-27-51(46)60;1-58-56-51(40-57)52(41-20-8-2-9-21-41)53(43-32-36-49(37-33-43)59(45-24-12-4-13-25-45)46-26-14-5-15-27-46)54(55(56)42-22-10-3-11-23-42)44-34-38-50(39-35-44)60(47-28-16-6-17-29-47)48-30-18-7-19-31-48/h2*6-39H,1-4H3;4-35H,1-2H3;2*2-35H;2-35H;2-39H
InChIKeyGPMWNPSOJVWAGI-UHFFFAOYSA-N
XLogP112.12
TPSA286.09 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms438
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005604.82
LogP ≤ 5112.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile with MolForge

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Related Compounds

2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-3,4,5,6-tetrakis[4-(N-phenylanilino)phenyl]benzonitrile
CID 158436326
4,5-bis(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyanobenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)benzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;2-isocyano-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile;2,3,4,5-tetrakis(4-carbazol-9-ylphenyl)-6-isocyanobenzonitrile
CID 158221689
4-carbazol-9-yl-3,5-bis(9,9-dimethyl-10-phenylacridin-3-yl)-2,6-diphenylbenzonitrile
CID 137368773
2,5-bis(4-carbazol-9-yl-3-methylphenyl)-3,6-bis(4-carbazol-9-ylphenyl)benzene-1,4-dicarbonitrile;2-(4-carbazol-9-yl-3-methylphenyl)-3,5,6-tris(4-carbazol-9-ylphenyl)benzene-1,4-dicarbonitrile;2,3,5,6-tetrakis(4-carbazol-9-yl-3-methylphenyl)benzene-1,4-dicarbonitrile
CID 160585652
N,N-diphenyl-4-[3-(10-phenylphenoxazin-3-yl)carbazol-9-yl]aniline
CID 147912487
2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596877
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
2-(9,9-dimethyl-10-phenylacridin-3-yl)-N-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 121259166
bis(4-carbazol-9-ylphenyl)methanone;bis[4-(9,9-dimethylacridin-10-yl)phenyl]methanone;bis(4-phenoxazin-10-ylphenyl)methanone;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]sulfonylphenyl]aniline
CID 160976992
3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;2,3,5,6-tetra(carbazol-9-yl)benzonitrile;2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 158144130
3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;3-carbazol-9-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 159860855
9,9-dimethyl-10-phenyl-2-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]acridine;10-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]phenoxazine;10-phenyl-3-[9-phenyl-6-(10-phenylphenothiazin-3-yl)carbazol-3-yl]phenoxazine
CID 161400773

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The IUPAC name of 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile (CID 158326808) is 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile is [C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)c(C)c2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(-n2c3ccccc3c3ccccc32)c(C)c1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c(-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)c1-c1ccccc1.[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c1-c1ccccc1.
What is the InChIKey of 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The InChIKey is GPMWNPSOJVWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H46N4.C58H38N4.2C56H34N4O2.C56H34N4.C56H38N4/c1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)56-47(40-63)60(64-5)59(58(42-22-10-7-11-23-42)57(56)41-20-8-6-9-21-41)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-61(2)48-24-12-16-28-52(48)65(53-29-17-13-25-49(53)61)45-36-32-43(33-37-45)57-56(41-20-8-6-9-21-41)47(40-63)60(64-5)59(42-22-10-7-11-23-42)58(57)44-34-38-46(39-35-44)66-54-30-18-14-26-50(54)62(3,4)51-27-15-19-31-55(51)66;1-37-34-41(30-32-48(37)61-50-26-14-10-22-43(50)44-23-11-15-27-51(44)61)54-47(36-59)58(60-3)57(56(40-20-8-5-9-21-40)55(54)39-18-6-4-7-19-39)42-31-33-49(38(2)35-42)62-52-28-16-12-24-45(52)46-25-13-17-29-53(46)62;1-58-56-43(36-57)52(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)53(37-16-4-2-5-17-37)54(38-18-6-3-7-19-38)55(56)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-43(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-44-20-8-12-24-48(44)61-49-25-13-9-21-45(49)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-46-22-10-14-26-50(46)62-51-27-15-11-23-47(51)60;1-58-56-47(36-57)52(37-16-4-2-5-17-37)53(39-28-32-41(33-29-39)59-48-24-12-8-20-43(48)44-21-9-13-25-49(44)59)54(55(56)38-18-6-3-7-19-38)40-30-34-42(35-31-40)60-50-26-14-10-22-45(50)46-23-11-15-27-51(46)60;1-58-56-51(40-57)52(41-20-8-2-9-21-41)53(43-32-36-49(37-33-43)59(45-24-12-4-13-25-45)46-26-14-5-15-27-46)54(55(56)42-22-10-3-11-23-42)44-34-38-50(39-35-44)60(47-28-16-6-17-29-47)48-30-18-7-19-31-48/h2*6-39H,1-4H3;4-35H,1-2H3;2*2-35H;2-35H;2-39H.
What are the key properties of 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?
2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile has a molecular weight of 5604.82 g/mol, XLogP of 112.12, 46 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-carbazol-9-yl-3-methylphenyl)-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis(4-carbazol-9-ylphenyl)-2-isocyano-3,6-diphenylbenzonitrile;2,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-6-isocyano-3,4-diphenylbenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyano-3,6-diphenylbenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)-4,5-diphenylbenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)-3,6-diphenylbenzonitrile;2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile is sourced from PubChem (CID 158326808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).