3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile

C62H39N5 — CID 157387671

IUPAC3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
SMILESCc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C62H39N5/c1-39-53(66-58-27-12-6-21-49(58)51-36-42(29-32-60(51)66)64-54-23-8-2-17-45(54)46-18-3-9-24-55(46)64)34-31-44(41-16-14-15-40(35-41)38-63)62(39)67-59-28-13-7-22-50(59)52-37-43(30-33-61(52)67)65-56-25-10-4-19-47(56)48-20-5-11-26-57(48)65/h2-37H,1H3
InChIKeyFGKQTZXWFFPACL-UHFFFAOYSA-N
MW854.03 g/mol
LogP15.92
Rot. Bonds5

About 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile

3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile (PubChem CID 157387671) has the molecular formula C62H39N5 and a molecular weight of 854.03 g/mol. Its IUPAC name is 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
PubChem CID157387671
Molecular FormulaC62H39N5
Molecular Weight854.03 g/mol
Exact Mass853.32
IUPAC Name3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
SMILESCc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C62H39N5/c1-39-53(66-58-27-12-6-21-49(58)51-36-42(29-32-60(51)66)64-54-23-8-2-17-45(54)46-18-3-9-24-55(46)64)34-31-44(41-16-14-15-40(35-41)38-63)62(39)67-59-28-13-7-22-50(59)52-37-43(30-33-61(52)67)65-56-25-10-4-19-47(56)48-20-5-11-26-57(48)65/h2-37H,1H3
InChIKeyFGKQTZXWFFPACL-UHFFFAOYSA-N
XLogP15.92
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.03
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446453
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
CID 161450405
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126735057
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
5-[9-[4-(3-cyanophenyl)-3-[3-(3,5-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 142465726

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile (CID 157387671) is 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile is Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc(-c2cccc(C#N)c2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile?
The InChIKey is FGKQTZXWFFPACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5/c1-39-53(66-58-27-12-6-21-49(58)51-36-42(29-32-60(51)66)64-54-23-8-2-17-45(54)46-18-3-9-24-55(46)64)34-31-44(41-16-14-15-40(35-41)38-63)62(39)67-59-28-13-7-22-50(59)52-37-43(30-33-61(52)67)65-56-25-10-4-19-47(56)48-20-5-11-26-57(48)65/h2-37H,1H3.
What are the key properties of 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile?
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile has a molecular weight of 854.03 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile is sourced from PubChem (CID 157387671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).