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

C52H38N4 — CID 67950564

IUPAC9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole
SMILESC1=Cc2c(c3cc(C4=CC(n5c6ccccc6c6ccccc65)=CCC4)ccc3n2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C52H38N4/c1-3-15-35(16-4-1)46-34-47(54-52(53-46)36-17-5-2-6-18-36)39-20-14-22-41(32-39)56-50-28-12-9-25-44(50)45-33-38(29-30-51(45)56)37-19-13-21-40(31-37)55-48-26-10-7-23-42(48)43-24-8-11-27-49(43)55/h1-8,10-12,14-18,20-24,26-34H,9,13,19,25H2
InChIKeyCAMDQSKFDCIWGJ-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.21
Rot. Bonds6

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

9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole (PubChem CID 67950564) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole.

Molecular Properties

Compound Name9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole
PubChem CID67950564
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole
SMILESC1=Cc2c(c3cc(C4=CC(n5c6ccccc6c6ccccc65)=CCC4)ccc3n2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C52H38N4/c1-3-15-35(16-4-1)46-34-47(54-52(53-46)36-17-5-2-6-18-36)39-20-14-22-41(32-39)56-50-28-12-9-25-44(50)45-33-38(29-30-51(45)56)37-19-13-21-40(31-37)55-48-26-10-7-23-42(48)43-24-8-11-27-49(43)55/h1-8,10-12,14-18,20-24,26-34H,9,13,19,25H2
InChIKeyCAMDQSKFDCIWGJ-UHFFFAOYSA-N
XLogP13.21
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 89431253
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-10,11-dihydroindolo[2,3-b]carbazole
CID 170205043
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole
CID 154947084
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazole;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 159465989
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575

Frequently Asked Questions

What is the IUPAC name of 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole?
The IUPAC name of 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole (CID 67950564) is 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole.
What is the SMILES notation for 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole?
The canonical SMILES for 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole is C1=Cc2c(c3cc(C4=CC(n5c6ccccc6c6ccccc65)=CCC4)ccc3n2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)CC1.
What is the InChIKey of 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole?
The InChIKey is CAMDQSKFDCIWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-3-15-35(16-4-1)46-34-47(54-52(53-46)36-17-5-2-6-18-36)39-20-14-22-41(32-39)56-50-28-12-9-25-44(50)45-33-38(29-30-51(45)56)37-19-13-21-40(31-37)55-48-26-10-7-23-42(48)43-24-8-11-27-49(43)55/h1-8,10-12,14-18,20-24,26-34H,9,13,19,25H2.
What are the key properties of 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole?
9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole has a molecular weight of 718.90 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]carbazole is sourced from PubChem (CID 67950564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).