3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole

C50H40N2 — CID 163763884

IUPAC3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5C=CC=CC5)c4)ccc32)c1
InChIInChI=1S/C50H40N2/c1-33-25-34(2)27-41(26-33)51-47-19-11-9-17-43(47)45-31-37(21-23-49(45)51)38-22-24-50-46(32-38)44-18-10-12-20-48(44)52(50)42-29-39(35-13-5-3-6-14-35)28-40(30-42)36-15-7-4-8-16-36/h3-15,17-32,36,44,48H,16H2,1-2H3
InChIKeyCNBSESNVLNSBLE-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.06
Rot. Bonds5

About 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole

3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole (PubChem CID 163763884) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole
PubChem CID163763884
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC Name3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5C=CC=CC5)c4)ccc32)c1
InChIInChI=1S/C50H40N2/c1-33-25-34(2)27-41(26-33)51-47-19-11-9-17-43(47)45-31-37(21-23-49(45)51)38-22-24-50-46(32-38)44-18-10-12-20-48(44)52(50)42-29-39(35-13-5-3-6-14-35)28-40(30-42)36-15-7-4-8-16-36/h3-15,17-32,36,44,48H,16H2,1-2H3
InChIKeyCNBSESNVLNSBLE-UHFFFAOYSA-N
XLogP13.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole;N-(3,5-diphenylphenyl)-2-phenyl-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 163763883
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
2-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-[4-[3-[3-[4-[3-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-phenylphenyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 149206255
9-[4-(3-methylphenyl)phenyl]-3-[9-[4-(3-methylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 144943124
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-phenyl-3-[9-(4-pyridin-3-ylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 129074552
9-phenyl-3-[9-(4-phenylquinolin-2-yl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 166750436
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole?
The IUPAC name of 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole (CID 163763884) is 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole.
What is the SMILES notation for 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole?
The canonical SMILES for 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole is Cc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5C=CC=CC5)c4)ccc32)c1.
What is the InChIKey of 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole?
The InChIKey is CNBSESNVLNSBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-33-25-34(2)27-41(26-33)51-47-19-11-9-17-43(47)45-31-37(21-23-49(45)51)38-22-24-50-46(32-38)44-18-10-12-20-48(44)52(50)42-29-39(35-13-5-3-6-14-35)28-40(30-42)36-15-7-4-8-16-36/h3-15,17-32,36,44,48H,16H2,1-2H3.
What are the key properties of 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole?
3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole has a molecular weight of 668.88 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole is sourced from PubChem (CID 163763884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).