9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole

C52H37N3 — CID 143099598

IUPAC9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H37N3/c1-4-14-36(15-5-1)42-32-43(34-44(33-42)52-53-48(40-16-6-2-7-17-40)35-49(54-52)41-18-8-3-9-19-41)39-26-24-37(25-27-39)38-28-30-45(31-29-38)55-50-22-12-10-20-46(50)47-21-11-13-23-51(47)55/h1-30,32-35,45H,31H2
InChIKeyFRJZYOZCVFDFAM-UHFFFAOYSA-N
MW703.89 g/mol
LogP13.50
Rot. Bonds7

About 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole

9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole (PubChem CID 143099598) has the molecular formula C52H37N3 and a molecular weight of 703.89 g/mol. Its IUPAC name is 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole.

Molecular Properties

Compound Name9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
PubChem CID143099598
Molecular FormulaC52H37N3
Molecular Weight703.89 g/mol
Exact Mass703.30
IUPAC Name9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H37N3/c1-4-14-36(15-5-1)42-32-43(34-44(33-42)52-53-48(40-16-6-2-7-17-40)35-49(54-52)41-18-8-3-9-19-41)39-26-24-37(25-27-39)38-28-30-45(31-29-38)55-50-22-12-10-20-46(50)47-21-11-13-23-51(47)55/h1-30,32-35,45H,31H2
InChIKeyFRJZYOZCVFDFAM-UHFFFAOYSA-N
XLogP13.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 170086624
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 146352346
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The IUPAC name of 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole (CID 143099598) is 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole.
What is the SMILES notation for 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The canonical SMILES for 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole is C1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The InChIKey is FRJZYOZCVFDFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3/c1-4-14-36(15-5-1)42-32-43(34-44(33-42)52-53-48(40-16-6-2-7-17-40)35-49(54-52)41-18-8-3-9-19-41)39-26-24-37(25-27-39)38-28-30-45(31-29-38)55-50-22-12-10-20-46(50)47-21-11-13-23-51(47)55/h1-30,32-35,45H,31H2.
What are the key properties of 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole has a molecular weight of 703.89 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole is sourced from PubChem (CID 143099598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).