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

C60H37N5 — CID 155446971

IUPAC4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C60H37N5/c61-38-40-21-25-44(26-22-40)51-35-50(60-63-55(46-17-9-3-10-18-46)37-56(64-60)47-19-11-4-12-20-47)36-52(45-27-23-41(39-62)24-28-45)59(51)65-57-31-29-48(42-13-5-1-6-14-42)33-53(57)54-34-49(30-32-58(54)65)43-15-7-2-8-16-43/h1-37H
InChIKeyHBSFTVRRFZFHBC-UHFFFAOYSA-N
MW827.99 g/mol
LogP14.99
Rot. Bonds8

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

4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 155446971) has the molecular formula C60H37N5 and a molecular weight of 827.99 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
PubChem CID155446971
Molecular FormulaC60H37N5
Molecular Weight827.99 g/mol
Exact Mass827.30
IUPAC Name4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C60H37N5/c61-38-40-21-25-44(26-22-40)51-35-50(60-63-55(46-17-9-3-10-18-46)37-56(64-60)47-19-11-4-12-20-47)36-52(45-27-23-41(39-62)24-28-45)59(51)65-57-31-29-48(42-13-5-1-6-14-42)33-53(57)54-34-49(30-32-58(54)65)43-15-7-2-8-16-43/h1-37H
InChIKeyHBSFTVRRFZFHBC-UHFFFAOYSA-N
XLogP14.99
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.99
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446448
4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155446819
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446404
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 155446971) is 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The InChIKey is HBSFTVRRFZFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N5/c61-38-40-21-25-44(26-22-40)51-35-50(60-63-55(46-17-9-3-10-18-46)37-56(64-60)47-19-11-4-12-20-47)36-52(45-27-23-41(39-62)24-28-45)59(51)65-57-31-29-48(42-13-5-1-6-14-42)33-53(57)54-34-49(30-32-58(54)65)43-15-7-2-8-16-43/h1-37H.
What are the key properties of 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 827.99 g/mol, XLogP of 14.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).