2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile

C80H48N6 — CID 164744316

IUPAC2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C80H48N6/c81-49-67-77(51-37-41-73-63(45-51)59-29-13-17-33-69(59)83(73)55-21-5-1-6-22-55)78(52-38-42-74-64(46-52)60-30-14-18-34-70(60)84(74)56-23-7-2-8-24-56)68(50-82)80(54-40-44-76-66(48-54)62-32-16-20-36-72(62)86(76)58-27-11-4-12-28-58)79(67)53-39-43-75-65(47-53)61-31-15-19-35-71(61)85(75)57-25-9-3-10-26-57/h1-48H
InChIKeyJURVDBGRLIOSSI-UHFFFAOYSA-N
MW1093.31 g/mol
LogP20.49
Rot. Bonds8

About 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile

2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile (PubChem CID 164744316) has the molecular formula C80H48N6 and a molecular weight of 1093.31 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
PubChem CID164744316
Molecular FormulaC80H48N6
Molecular Weight1093.31 g/mol
Exact Mass1092.39
IUPAC Name2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C80H48N6/c81-49-67-77(51-37-41-73-63(45-51)59-29-13-17-33-69(59)83(73)55-21-5-1-6-22-55)78(52-38-42-74-64(46-52)60-30-14-18-34-70(60)84(74)56-23-7-2-8-24-56)68(50-82)80(54-40-44-76-66(48-54)62-32-16-20-36-72(62)86(76)58-27-11-4-12-28-58)79(67)53-39-43-75-65(47-53)61-31-15-19-35-71(61)85(75)57-25-9-3-10-26-57/h1-48H
InChIKeyJURVDBGRLIOSSI-UHFFFAOYSA-N
XLogP20.49
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.31
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-diphenyl-4,6-bis(9-phenylcarbazol-2-yl)benzene-1,2-dicarbonitrile
CID 137368622
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
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
3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile
CID 140966629
2,6-diphenyl-4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 122414507
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
2,5-bis(8-carbazol-9-yldibenzofuran-2-yl)-3,6-diphenylbenzene-1,4-dicarbonitrile
CID 146580324
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole-2-carbonitrile
CID 134597736
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile (CID 164744316) is 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The InChIKey is JURVDBGRLIOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48N6/c81-49-67-77(51-37-41-73-63(45-51)59-29-13-17-33-69(59)83(73)55-21-5-1-6-22-55)78(52-38-42-74-64(46-52)60-30-14-18-34-70(60)84(74)56-23-7-2-8-24-56)68(50-82)80(54-40-44-76-66(48-54)62-32-16-20-36-72(62)86(76)58-27-11-4-12-28-58)79(67)53-39-43-75-65(47-53)61-31-15-19-35-71(61)85(75)57-25-9-3-10-26-57/h1-48H.
What are the key properties of 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1093.31 g/mol, XLogP of 20.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 164744316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).