3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile

C31H24N4 — CID 163447790

IUPAC3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile
SMILESCc1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)cc(-c3cccc(C#N)c3)n2)C=CC(C)C1
InChIInChI=1S/C31H24N4/c1-20-11-13-29-25(15-20)26-16-21(2)12-14-30(26)35(29)31-33-27(23-8-4-3-5-9-23)18-28(34-31)24-10-6-7-22(17-24)19-32/h3-15,17-18,21H,16H2,1-2H3
InChIKeyBDZCOIDPQZAOEN-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.14
Rot. Bonds3

About 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile

3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 163447790) has the molecular formula C31H24N4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID163447790
Molecular FormulaC31H24N4
Molecular Weight452.56 g/mol
Exact Mass452.20
IUPAC Name3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile
SMILESCc1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)cc(-c3cccc(C#N)c3)n2)C=CC(C)C1
InChIInChI=1S/C31H24N4/c1-20-11-13-29-25(15-20)26-16-21(2)12-14-30(26)35(29)31-33-27(23-8-4-3-5-9-23)18-28(34-31)24-10-6-7-22(17-24)19-32/h3-15,17-18,21H,16H2,1-2H3
InChIKeyBDZCOIDPQZAOEN-UHFFFAOYSA-N
XLogP7.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-[3-[3-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]-6-phenyl-2-pyridinyl]phenyl]benzonitrile
CID 67949347
9-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-methyl-1,2-dihydroindolo[2,3-b]carbazol-7-yl]phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129209862
3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 90088595
4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole
CID 162222933
3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 170444671
3-[9-[3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;9-[3-[3,6-bis(4-methylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-2-pyridinyl)phenyl]-3,6-bis(4-methylphenyl)carbazole
CID 159521828
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
9-(4,6-diphenylpyrimidin-2-yl)-2-methyl-6-phenyl-1,2-dihydrocarbazole
CID 145390737
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 170664945
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile (CID 163447790) is 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile is Cc1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)cc(-c3cccc(C#N)c3)n2)C=CC(C)C1.
What is the InChIKey of 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is BDZCOIDPQZAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4/c1-20-11-13-29-25(15-20)26-16-21(2)12-14-30(26)35(29)31-33-27(23-8-4-3-5-9-23)18-28(34-31)24-10-6-7-22(17-24)19-32/h3-15,17-18,21H,16H2,1-2H3.
What are the key properties of 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-dimethyl-3,4-dihydrocarbazol-9-yl)-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 163447790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).