2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile

C84H56N6 — CID 154601716

IUPAC2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C84H56N6/c1-51-25-33-73-63(41-51)64-42-52(2)26-34-74(64)87(73)81-71(49-85)84(90-79-39-31-61(57-21-13-7-14-22-57)47-69(79)70-48-62(32-40-80(70)90)58-23-15-8-16-24-58)82(88-75-35-27-53(3)43-65(75)66-44-54(4)28-36-76(66)88)72(50-86)83(81)89-77-37-29-59(55-17-9-5-10-18-55)45-67(77)68-46-60(30-38-78(68)89)56-19-11-6-12-20-56/h5-48H,1-4H3
InChIKeyFCNZICRKTSLCMR-UHFFFAOYSA-N
MW1149.41 g/mol
LogP21.72
Rot. Bonds8

About 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 154601716) has the molecular formula C84H56N6 and a molecular weight of 1149.41 g/mol. Its IUPAC name is 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID154601716
Molecular FormulaC84H56N6
Molecular Weight1149.41 g/mol
Exact Mass1148.46
IUPAC Name2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C84H56N6/c1-51-25-33-73-63(41-51)64-42-52(2)26-34-74(64)87(73)81-71(49-85)84(90-79-39-31-61(57-21-13-7-14-22-57)47-69(79)70-48-62(32-40-80(70)90)58-23-15-8-16-24-58)82(88-75-35-27-53(3)43-65(75)66-44-54(4)28-36-76(66)88)72(50-86)83(81)89-77-37-29-59(55-17-9-5-10-18-55)45-67(77)68-46-60(30-38-78(68)89)56-19-11-6-12-20-56/h5-48H,1-4H3
InChIKeyFCNZICRKTSLCMR-UHFFFAOYSA-N
XLogP21.72
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.41
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 157429553
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 154601716) is 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is FCNZICRKTSLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56N6/c1-51-25-33-73-63(41-51)64-42-52(2)26-34-74(64)87(73)81-71(49-85)84(90-79-39-31-61(57-21-13-7-14-22-57)47-69(79)70-48-62(32-40-80(70)90)58-23-15-8-16-24-58)82(88-75-35-27-53(3)43-65(75)66-44-54(4)28-36-76(66)88)72(50-86)83(81)89-77-37-29-59(55-17-9-5-10-18-55)45-67(77)68-46-60(30-38-78(68)89)56-19-11-6-12-20-56/h5-48H,1-4H3.
What are the key properties of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1149.41 g/mol, XLogP of 21.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 154601716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).