9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole

C41H31N3 — CID 145190435

IUPAC9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
SMILESCC1C=CC=CC1c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C41H31N3/c1-28-11-5-6-14-34(28)31-21-25-33(26-22-31)38-27-37(32-23-19-30(20-24-32)29-12-3-2-4-13-29)42-41(43-38)44-39-17-9-7-15-35(39)36-16-8-10-18-40(36)44/h2-28,34H,1H3
InChIKeyQKSYHFGLELNKDM-UHFFFAOYSA-N
MW565.72 g/mol
LogP10.42
Rot. Bonds5

About 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole

9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole (PubChem CID 145190435) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
PubChem CID145190435
Molecular FormulaC41H31N3
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
SMILESCC1C=CC=CC1c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C41H31N3/c1-28-11-5-6-14-34(28)31-21-25-33(26-22-31)38-27-37(32-23-19-30(20-24-32)29-12-3-2-4-13-29)42-41(43-38)44-39-17-9-7-15-35(39)36-16-8-10-18-40(36)44/h2-28,34H,1H3
InChIKeyQKSYHFGLELNKDM-UHFFFAOYSA-N
XLogP10.42
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 ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134517160
10-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517558
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
N-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-N-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138737604
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 118506873
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 169037226
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole?
The IUPAC name of 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole (CID 145190435) is 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole.
What is the SMILES notation for 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole?
The canonical SMILES for 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole is CC1C=CC=CC1c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole?
The InChIKey is QKSYHFGLELNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c1-28-11-5-6-14-34(28)31-21-25-33(26-22-31)38-27-37(32-23-19-30(20-24-32)29-12-3-2-4-13-29)42-41(43-38)44-39-17-9-7-15-35(39)36-16-8-10-18-40(36)44/h2-28,34H,1H3.
What are the key properties of 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole?
9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole has a molecular weight of 565.72 g/mol, XLogP of 10.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 145190435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).