2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

C89H60N6 — CID 139441530

IUPAC2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C89H60N6/c1-54-29-45-81-70(49-54)71-50-55(2)30-46-82(71)94(81)88-85(58-33-39-61(40-34-58)91-75-23-11-5-17-64(75)65-18-6-12-24-76(65)91)74(53-90)86(59-35-41-62(42-36-59)92-77-25-13-7-19-66(77)67-20-8-14-26-78(67)92)89(95-83-47-31-56(3)51-72(83)73-52-57(4)32-48-84(73)95)87(88)60-37-43-63(44-38-60)93-79-27-15-9-21-68(79)69-22-10-16-28-80(69)93/h5-52H,1-4H3
InChIKeyPEGRHLOYUMINMK-UHFFFAOYSA-N
MW1213.50 g/mol
LogP23.28
Rot. Bonds8

About 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 139441530) has the molecular formula C89H60N6 and a molecular weight of 1213.50 g/mol. Its IUPAC name is 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID139441530
Molecular FormulaC89H60N6
Molecular Weight1213.50 g/mol
Exact Mass1212.49
IUPAC Name2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C89H60N6/c1-54-29-45-81-70(49-54)71-50-55(2)30-46-82(71)94(81)88-85(58-33-39-61(40-34-58)91-75-23-11-5-17-64(75)65-18-6-12-24-76(65)91)74(53-90)86(59-35-41-62(42-36-59)92-77-25-13-7-19-66(77)67-20-8-14-26-78(67)92)89(95-83-47-31-56(3)51-72(83)73-52-57(4)32-48-84(73)95)87(88)60-37-43-63(44-38-60)93-79-27-15-9-21-68(79)69-22-10-16-28-80(69)93/h5-52H,1-4H3
InChIKeyPEGRHLOYUMINMK-UHFFFAOYSA-N
XLogP23.28
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.50
LogP ≤ 523.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
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
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
3-methyl-9-(4-methylphenyl)-6-[9-(4-methylphenyl)-6-[9-(4-methylphenyl)carbazol-3-yl]carbazol-3-yl]carbazole
CID 70866701
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
3,6-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 157052187
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159365234
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
5-[4-(3-methylcarbazol-9-yl)phenyl]-2,3-diphenylbenzonitrile
CID 156678725

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 139441530) is 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C#N)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is PEGRHLOYUMINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H60N6/c1-54-29-45-81-70(49-54)71-50-55(2)30-46-82(71)94(81)88-85(58-33-39-61(40-34-58)91-75-23-11-5-17-64(75)65-18-6-12-24-76(65)91)74(53-90)86(59-35-41-62(42-36-59)92-77-25-13-7-19-66(77)67-20-8-14-26-78(67)92)89(95-83-47-31-56(3)51-72(83)73-52-57(4)32-48-84(73)95)87(88)60-37-43-63(44-38-60)93-79-27-15-9-21-68(79)69-22-10-16-28-80(69)93/h5-52H,1-4H3.
What are the key properties of 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 1213.50 g/mol, XLogP of 23.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139441530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).