5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile

C40H29N5 — CID 165401521

IUPAC5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1
InChIInChI=1S/C40H29N5/c1-24-11-25(2)14-31(13-24)29-5-8-35-36-9-6-30(32-15-26(3)12-27(4)16-32)19-39(36)45(38(35)18-29)37-10-7-28(17-33(37)20-41)34-22-43-40(21-42)44-23-34/h5-19,22-23H,1-4H3
InChIKeyBIBFHEUDIYDBIO-UHFFFAOYSA-N
MW579.71 g/mol
LogP9.55
Rot. Bonds4

About 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile

5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (PubChem CID 165401521) has the molecular formula C40H29N5 and a molecular weight of 579.71 g/mol. Its IUPAC name is 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
PubChem CID165401521
Molecular FormulaC40H29N5
Molecular Weight579.71 g/mol
Exact Mass579.24
IUPAC Name5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1
InChIInChI=1S/C40H29N5/c1-24-11-25(2)14-31(13-24)29-5-8-35-36-9-6-30(32-15-26(3)12-27(4)16-32)19-39(36)45(38(35)18-29)37-10-7-28(17-33(37)20-41)34-22-43-40(21-42)44-23-34/h5-19,22-23H,1-4H3
InChIKeyBIBFHEUDIYDBIO-UHFFFAOYSA-N
XLogP9.55
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343894
5-[3-cyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]pyrimidine-2-carbonitrile
CID 174343626
5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343939
5-[3-cyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343888
2-[4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
CID 171739726
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343958
2,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134292609
4-[2,5-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543732
2,5-bis(2,7-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295538
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739753
2-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[3-[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]phenyl]benzonitrile
CID 153366425

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (CID 165401521) is 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1.
What is the InChIKey of 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The InChIKey is BIBFHEUDIYDBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5/c1-24-11-25(2)14-31(13-24)29-5-8-35-36-9-6-30(32-15-26(3)12-27(4)16-32)19-39(36)45(38(35)18-29)37-10-7-28(17-33(37)20-41)34-22-43-40(21-42)44-23-34/h5-19,22-23H,1-4H3.
What are the key properties of 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile has a molecular weight of 579.71 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 165401521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).