4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

C61H39N3 — CID 148822531

IUPAC4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)c2)cc1
InChIInChI=1S/C61H39N3/c62-40-41-21-23-46(24-22-41)51-33-52(63-58-31-27-47(42-13-5-1-6-14-42)35-56(58)54-29-25-49(37-60(54)63)44-17-9-3-10-18-44)39-53(34-51)64-59-32-28-48(43-15-7-2-8-16-43)36-57(59)55-30-26-50(38-61(55)64)45-19-11-4-12-20-45/h1-39H
InChIKeyOSBMQDBOGRJLNW-UHFFFAOYSA-N
MW814.00 g/mol
LogP16.09
Rot. Bonds7

About 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 148822531) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID148822531
Molecular FormulaC61H39N3
Molecular Weight814.00 g/mol
Exact Mass813.31
IUPAC Name4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)c2)cc1
InChIInChI=1S/C61H39N3/c62-40-41-21-23-46(24-22-41)51-33-52(63-58-31-27-47(42-13-5-1-6-14-42)35-56(58)54-29-25-49(37-60(54)63)44-17-9-3-10-18-44)39-53(34-51)64-59-32-28-48(43-15-7-2-8-16-43)36-57(59)55-30-26-50(38-61(55)64)45-19-11-4-12-20-45/h1-39H
InChIKeyOSBMQDBOGRJLNW-UHFFFAOYSA-N
XLogP16.09
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
4-[4-[2-[9-(4-methylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 145134822
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675017
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
4-[3-(4-cyanophenyl)-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 150999428
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;triphenyl-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]silane;triphenyl-[6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazol-2-yl]silane
CID 160844798
3,6-diphenyl-9-[3-phenyl-5-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084408
3-phenyl-9-[3-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492182

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (CID 148822531) is 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)cc(-n3c4ccc(-c5ccccc5)cc4c4ccc(-c5ccccc5)cc43)c2)cc1.
What is the InChIKey of 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is OSBMQDBOGRJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3/c62-40-41-21-23-46(24-22-41)51-33-52(63-58-31-27-47(42-13-5-1-6-14-42)35-56(58)54-29-25-49(37-60(54)63)44-17-9-3-10-18-44)39-53(34-51)64-59-32-28-48(43-15-7-2-8-16-43)36-57(59)55-30-26-50(38-61(55)64)45-19-11-4-12-20-45/h1-39H.
What are the key properties of 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 814.00 g/mol, XLogP of 16.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 148822531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).