9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole

C41H31N3 — CID 167147132

IUPAC9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)=CC=C(c2cc(C3C=CC(c4ccccc4)=CC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C41H31N3/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)38-28-37(42-41(43-38)33-14-5-2-6-15-33)31-16-11-17-34(27-26-31)44-39-20-9-7-18-35(39)36-19-8-10-21-40(36)44/h1-15,17-24,26-28,32H,16,25H2
InChIKeyOKGKIDLWVDKICW-UHFFFAOYSA-N
MW565.72 g/mol
LogP10.26
Rot. Bonds5

About 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole

9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole (PubChem CID 167147132) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole.

Molecular Properties

Compound Name9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole
PubChem CID167147132
Molecular FormulaC41H31N3
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)=CC=C(c2cc(C3C=CC(c4ccccc4)=CC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C41H31N3/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)38-28-37(42-41(43-38)33-14-5-2-6-15-33)31-16-11-17-34(27-26-31)44-39-20-9-7-18-35(39)36-19-8-10-21-40(36)44/h1-15,17-24,26-28,32H,16,25H2
InChIKeyOKGKIDLWVDKICW-UHFFFAOYSA-N
XLogP10.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
CID 156510324
9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole
CID 143136474
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1S)-4-phenylcyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 153304474
7-[4-[4-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzofuro[2,3-b]carbazole
CID 163922838
9-[4-[4-(2,6-dimethylcyclohex-3-en-1-yl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 134527772
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 148730654
2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
CID 145384245
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)phenyl]-6-phenylcarbazole
CID 167403511

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole?
The IUPAC name of 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole (CID 167147132) is 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole.
What is the SMILES notation for 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole?
The canonical SMILES for 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole is C1=CC(n2c3ccccc3c3ccccc32)=CC=C(c2cc(C3C=CC(c4ccccc4)=CC3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole?
The InChIKey is OKGKIDLWVDKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)38-28-37(42-41(43-38)33-14-5-2-6-15-33)31-16-11-17-34(27-26-31)44-39-20-9-7-18-35(39)36-19-8-10-21-40(36)44/h1-15,17-24,26-28,32H,16,25H2.
What are the key properties of 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole?
9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole has a molecular weight of 565.72 g/mol, XLogP of 10.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole is sourced from PubChem (CID 167147132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).