2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile

C56H35N5 — CID 152927198

IUPAC2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
SMILESCc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H35N5/c1-35-44(34-57)54(59-47-28-12-4-20-38(47)39-21-5-13-29-48(39)59)56(61-51-32-16-8-24-42(51)43-25-9-17-33-52(43)61)55(60-49-30-14-6-22-40(49)41-23-7-15-31-50(41)60)53(35)58-45-26-10-2-18-36(45)37-19-3-11-27-46(37)58/h2-33H,1H3
InChIKeyUKFWMXVVZKUOAQ-UHFFFAOYSA-N
MW777.93 g/mol
LogP14.26
Rot. Bonds4

About 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile

2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile (PubChem CID 152927198) has the molecular formula C56H35N5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
PubChem CID152927198
Molecular FormulaC56H35N5
Molecular Weight777.93 g/mol
Exact Mass777.29
IUPAC Name2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
SMILESCc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H35N5/c1-35-44(34-57)54(59-47-28-12-4-20-38(47)39-21-5-13-29-48(39)59)56(61-51-32-16-8-24-42(51)43-25-9-17-33-52(43)61)55(60-49-30-14-6-22-40(49)41-23-7-15-31-50(41)60)53(35)58-45-26-10-2-18-36(45)37-19-3-11-27-46(37)58/h2-33H,1H3
InChIKeyUKFWMXVVZKUOAQ-UHFFFAOYSA-N
XLogP14.26
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
CID 146531108
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
9-[2,3,4,5-tetra(carbazol-9-yl)-6-methylphenyl]carbazole
CID 147406745
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile?
The IUPAC name of 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile (CID 152927198) is 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile.
What is the SMILES notation for 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile?
The canonical SMILES for 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile is Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile?
The InChIKey is UKFWMXVVZKUOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5/c1-35-44(34-57)54(59-47-28-12-4-20-38(47)39-21-5-13-29-48(39)59)56(61-51-32-16-8-24-42(51)43-25-9-17-33-52(43)61)55(60-49-30-14-6-22-40(49)41-23-7-15-31-50(41)60)53(35)58-45-26-10-2-18-36(45)37-19-3-11-27-46(37)58/h2-33H,1H3.
What are the key properties of 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile?
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile has a molecular weight of 777.93 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile is sourced from PubChem (CID 152927198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).