4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile

C50H27N5 — CID 167090699

IUPAC4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C50H27N5/c51-28-32-8-16-37(17-9-32)42-24-46-47-25-43(38-18-10-33(29-52)11-19-38)45(40-22-14-35(31-54)15-23-40)27-50(47)55(48-7-3-5-36-4-1-2-6-41(36)48)49(46)26-44(42)39-20-12-34(30-53)13-21-39/h1-27H
InChIKeyIAKQGGLSOLCXLI-UHFFFAOYSA-N
MW697.80 g/mol
LogP12.09
Rot. Bonds5

About 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile

4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile (PubChem CID 167090699) has the molecular formula C50H27N5 and a molecular weight of 697.80 g/mol. Its IUPAC name is 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile
PubChem CID167090699
Molecular FormulaC50H27N5
Molecular Weight697.80 g/mol
Exact Mass697.23
IUPAC Name4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C50H27N5/c51-28-32-8-16-37(17-9-32)42-24-46-47-25-43(38-18-10-33(29-52)11-19-38)45(40-22-14-35(31-54)15-23-40)27-50(47)55(48-7-3-5-36-4-1-2-6-41(36)48)49(46)26-44(42)39-20-12-34(30-53)13-21-39/h1-27H
InChIKeyIAKQGGLSOLCXLI-UHFFFAOYSA-N
XLogP12.09
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
4-phenanthren-9-ylbenzonitrile
CID 89027020
5-[2-[9-[5-cyano-4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-2-(3-cyanophenyl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 146237934
4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163984936
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylnaphthalen-1-yl)carbazole
CID 118581890
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
4-anthracen-1-ylbenzonitrile
CID 151714314
9-[2-[4-(6-cyano-2-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146543253
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
3-(5-carbazol-9-ylnaphthalen-1-yl)-4-methylbenzonitrile
CID 122435584
7-naphthalen-1-yl-5,9-dinaphthalen-2-ylbenzo[c]carbazole
CID 163423913

Frequently Asked Questions

What is the IUPAC name of 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile?
The IUPAC name of 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile (CID 167090699) is 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc3c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile?
The InChIKey is IAKQGGLSOLCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5/c51-28-32-8-16-37(17-9-32)42-24-46-47-25-43(38-18-10-33(29-52)11-19-38)45(40-22-14-35(31-54)15-23-40)27-50(47)55(48-7-3-5-36-4-1-2-6-41(36)48)49(46)26-44(42)39-20-12-34(30-53)13-21-39/h1-27H.
What are the key properties of 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile?
4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile has a molecular weight of 697.80 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile is sourced from PubChem (CID 167090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).