5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile

C38H25N5 — CID 174343939

IUPAC5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(-c3cnc(C#N)nc3)cc2C#N)c1
InChIInChI=1S/C38H25N5/c1-24-5-3-7-26(15-24)29-10-13-36-33(18-29)34-19-30(27-8-4-6-25(2)16-27)11-14-37(34)43(36)35-12-9-28(17-31(35)20-39)32-22-41-38(21-40)42-23-32/h3-19,22-23H,1-2H3
InChIKeyQZMKNUURJKSERK-UHFFFAOYSA-N
MW551.65 g/mol
LogP8.93
Rot. Bonds4

About 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile

5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (PubChem CID 174343939) has the molecular formula C38H25N5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
PubChem CID174343939
Molecular FormulaC38H25N5
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC Name5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(-c3cnc(C#N)nc3)cc2C#N)c1
InChIInChI=1S/C38H25N5/c1-24-5-3-7-26(15-24)29-10-13-36-33(18-29)34-19-30(27-8-4-6-25(2)16-27)11-14-37(34)43(36)35-12-9-28(17-31(35)20-39)32-22-41-38(21-40)42-23-32/h3-19,22-23H,1-2H3
InChIKeyQZMKNUURJKSERK-UHFFFAOYSA-N
XLogP8.93
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-cyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]pyrimidine-2-carbonitrile
CID 174343626
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343958
5-[3-cyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343888
5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343894
5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 165401521
2-[4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
CID 171739726
2-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544406
4-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544354
5-methyl-4-[3-(3-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 138566079
3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495671
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 137420844
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (CID 174343939) is 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(-c3cnc(C#N)nc3)cc2C#N)c1.
What is the InChIKey of 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The InChIKey is QZMKNUURJKSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5/c1-24-5-3-7-26(15-24)29-10-13-36-33(18-29)34-19-30(27-8-4-6-25(2)16-27)11-14-37(34)43(36)35-12-9-28(17-31(35)20-39)32-22-41-38(21-40)42-23-32/h3-19,22-23H,1-2H3.
What are the key properties of 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile has a molecular weight of 551.65 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 174343939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).