3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole

C300H170F9N43O4 — CID 159788476

IUPAC3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
SMILESCc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2C(F)(F)F)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C(F)(F)F)c1.[C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1cccc(C#N)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cc2C)c1
InChIInChI=1S/C54H30N12.C54H33N11.2C50H26F3N3O2.C46H26F3N7.C46H29N7/c1-56-44-31-50(66-47-15-11-37(53-61-21-5-22-62-53)28-42(47)43-29-38(12-16-48(43)66)54-63-23-6-24-64-54)49(30-39(44)34-8-2-7-33(25-34)32-55)65-45-13-9-35(51-57-17-3-18-58-51)26-40(45)41-27-36(10-14-46(41)65)52-59-19-4-20-60-52;1-33-25-49(64-45-27-36(51-56-17-3-18-57-51)9-13-40(45)41-14-10-37(28-46(41)64)52-58-19-4-20-59-52)50(31-44(33)35-8-2-7-34(26-35)32-55)65-47-29-38(53-60-21-5-22-61-53)11-15-42(47)43-16-12-39(30-48(43)65)54-62-23-6-24-63-54;51-50(52,53)37-26-41(56-39-17-6-2-13-31(39)33-21-23-45-47(49(33)56)35-15-4-8-19-43(35)58-45)40(25-36(37)29-11-9-10-28(24-29)27-54)55-38-16-5-1-12-30(38)32-20-22-44-46(48(32)55)34-14-3-7-18-42(34)57-44;51-50(52,53)39-26-43(56-41-17-6-2-13-31(41)35-21-23-37-33-15-4-8-19-45(33)58-49(37)47(35)56)42(25-38(39)29-11-9-10-28(24-29)27-54)55-40-16-5-1-12-30(40)34-20-22-36-32-14-3-7-18-44(32)57-48(36)46(34)55;1-50-31-10-6-9-28(23-31)34-26-42(55-38-13-4-2-11-32(38)35-24-29(15-17-40(35)55)44-51-19-7-20-52-44)43(27-37(34)46(47,48)49)56-39-14-5-3-12-33(39)36-25-30(16-18-41(36)56)45-53-21-8-22-54-45;1-29-24-43(52-39-14-5-3-12-34(39)36-18-16-31(26-41(36)52)45-48-20-8-21-49-45)44(28-38(29)30-10-7-11-33(25-30)47-2)53-40-15-6-4-13-35(40)37-19-17-32(27-42(37)53)46-50-22-9-23-51-46/h2-31H;2-31H,1H3;2*1-26H;2-27H;3-28H,1H3
InChIKeyNIGIZRLGBSWZAM-UHFFFAOYSA-N
MW4611.94 g/mol
LogP75.18
Rot. Bonds30

About 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole

3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole (PubChem CID 159788476) has the molecular formula C300H170F9N43O4 and a molecular weight of 4611.94 g/mol. Its IUPAC name is 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
PubChem CID159788476
Molecular FormulaC300H170F9N43O4
Molecular Weight4611.94 g/mol
Exact Mass4608.43
IUPAC Name3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
SMILESCc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2C(F)(F)F)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C(F)(F)F)c1.[C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1cccc(C#N)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cc2C)c1
InChIInChI=1S/C54H30N12.C54H33N11.2C50H26F3N3O2.C46H26F3N7.C46H29N7/c1-56-44-31-50(66-47-15-11-37(53-61-21-5-22-62-53)28-42(47)43-29-38(12-16-48(43)66)54-63-23-6-24-64-54)49(30-39(44)34-8-2-7-33(25-34)32-55)65-45-13-9-35(51-57-17-3-18-58-51)26-40(45)41-27-36(10-14-46(41)65)52-59-19-4-20-60-52;1-33-25-49(64-45-27-36(51-56-17-3-18-57-51)9-13-40(45)41-14-10-37(28-46(41)64)52-58-19-4-20-59-52)50(31-44(33)35-8-2-7-34(26-35)32-55)65-47-29-38(53-60-21-5-22-61-53)11-15-42(47)43-16-12-39(30-48(43)65)54-62-23-6-24-63-54;51-50(52,53)37-26-41(56-39-17-6-2-13-31(39)33-21-23-45-47(49(33)56)35-15-4-8-19-43(35)58-45)40(25-36(37)29-11-9-10-28(24-29)27-54)55-38-16-5-1-12-30(38)32-20-22-44-46(48(32)55)34-14-3-7-18-42(34)57-44;51-50(52,53)39-26-43(56-41-17-6-2-13-31(41)35-21-23-37-33-15-4-8-19-45(33)58-49(37)47(35)56)42(25-38(39)29-11-9-10-28(24-29)27-54)55-40-16-5-1-12-30(40)34-20-22-36-32-14-3-7-18-44(32)57-48(36)46(34)55;1-50-31-10-6-9-28(23-31)34-26-42(55-38-13-4-2-11-32(38)35-24-29(15-17-40(35)55)44-51-19-7-20-52-44)43(27-37(34)46(47,48)49)56-39-14-5-3-12-33(39)36-25-30(16-18-41(36)56)45-53-21-8-22-54-45;1-29-24-43(52-39-14-5-3-12-34(39)36-18-16-31(26-41(36)52)45-48-20-8-21-49-45)44(28-38(29)30-10-7-11-33(25-30)47-2)53-40-15-6-4-13-35(40)37-19-17-32(27-42(37)53)46-50-22-9-23-51-46/h2-31H;2-31H,1H3;2*1-26H;2-27H;3-28H,1H3
InChIKeyNIGIZRLGBSWZAM-UHFFFAOYSA-N
XLogP75.18
TPSA529.32 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms356
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004611.94
LogP ≤ 575.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole with MolForge

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Related Compounds

3-[5-[3-[4-[[5-[3-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-5-cyanophenyl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-8-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]-6-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]phenyl]-4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499324
2-[2-[3-[4-[[5-[2-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499628
3-[5-[3-[4-[[5-[3-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-5-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-9-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]-6-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,6-bis(trifluoromethyl)phenyl]phenyl]-4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499751
4-[4-[8-[4-[2-[4-[3-(6-Fluoro-[1]benzofuro[2,3-c]pyridin-1-yl)phenyl]-6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridin-8-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 142336487
27-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160000
2-[4-(5-Cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 157166470
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157432745
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;9-[2-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-isocyano-2-(2-pyrimidin-2-ylcarbazol-9-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2-pyrimidin-2-ylcarbazole
CID 157879294
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
3-([1]Benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-[4-cyano-2-(trifluoromethyl)phenyl]phenyl]benzonitrile;3-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-[4-isocyano-2-(trifluoromethyl)phenyl]phenyl]benzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(4-isocyano-2-methylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-isocyanobenzonitrile
CID 158710456

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole?
The IUPAC name of 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole (CID 159788476) is 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole?
The canonical SMILES for 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole is Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1cccc(C#N)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2C(F)(F)F)c1.N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C(F)(F)F)c1.[C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1cccc(C#N)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cc2C)c1.
What is the InChIKey of 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole?
The InChIKey is NIGIZRLGBSWZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N12.C54H33N11.2C50H26F3N3O2.C46H26F3N7.C46H29N7/c1-56-44-31-50(66-47-15-11-37(53-61-21-5-22-62-53)28-42(47)43-29-38(12-16-48(43)66)54-63-23-6-24-64-54)49(30-39(44)34-8-2-7-33(25-34)32-55)65-45-13-9-35(51-57-17-3-18-58-51)26-40(45)41-27-36(10-14-46(41)65)52-59-19-4-20-60-52;1-33-25-49(64-45-27-36(51-56-17-3-18-57-51)9-13-40(45)41-14-10-37(28-46(41)64)52-58-19-4-20-59-52)50(31-44(33)35-8-2-7-34(26-35)32-55)65-47-29-38(53-60-21-5-22-61-53)11-15-42(47)43-16-12-39(30-48(43)65)54-62-23-6-24-63-54;51-50(52,53)37-26-41(56-39-17-6-2-13-31(39)33-21-23-45-47(49(33)56)35-15-4-8-19-43(35)58-45)40(25-36(37)29-11-9-10-28(24-29)27-54)55-38-16-5-1-12-30(38)32-20-22-44-46(48(32)55)34-14-3-7-18-42(34)57-44;51-50(52,53)39-26-43(56-41-17-6-2-13-31(41)35-21-23-37-33-15-4-8-19-45(33)58-49(37)47(35)56)42(25-38(39)29-11-9-10-28(24-29)27-54)55-40-16-5-1-12-30(40)34-20-22-36-32-14-3-7-18-44(32)57-48(36)46(34)55;1-50-31-10-6-9-28(23-31)34-26-42(55-38-13-4-2-11-32(38)35-24-29(15-17-40(35)55)44-51-19-7-20-52-44)43(27-37(34)46(47,48)49)56-39-14-5-3-12-33(39)36-25-30(16-18-41(36)56)45-53-21-8-22-54-45;1-29-24-43(52-39-14-5-3-12-34(39)36-18-16-31(26-41(36)52)45-48-20-8-21-49-45)44(28-38(29)30-10-7-11-33(25-30)47-2)53-40-15-6-4-13-35(40)37-19-17-32(27-42(37)53)46-50-22-9-23-51-46/h2-31H;2-31H,1H3;2*1-26H;2-27H;3-28H,1H3.
What are the key properties of 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole?
3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole has a molecular weight of 4611.94 g/mol, XLogP of 75.18, 30 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 159788476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).