3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

C54H37N3 — CID 149407778

IUPAC3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)ccc32)=CCC1
InChIInChI=1S/C54H37N3/c1-4-14-40(15-5-1)55-49-22-12-10-20-43(49)45-32-36(24-28-51(45)55)38-26-30-53-47(34-38)48-35-39(27-31-54(48)57(53)42-18-8-3-9-19-42)37-25-29-52-46(33-37)44-21-11-13-23-50(44)56(52)41-16-6-2-7-17-41/h1,3-6,8-35H,2,7H2
InChIKeyYQQBYWCOONBTCD-UHFFFAOYSA-N
MW727.91 g/mol
LogP14.51
Rot. Bonds5

About 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 149407778) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
PubChem CID149407778
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)ccc32)=CCC1
InChIInChI=1S/C54H37N3/c1-4-14-40(15-5-1)55-49-22-12-10-20-43(49)45-32-36(24-28-51(45)55)38-26-30-53-47(34-38)48-35-39(27-31-54(48)57(53)42-18-8-3-9-19-42)37-25-29-52-46(33-37)44-21-11-13-23-50(44)56(52)41-16-6-2-7-17-41/h1,3-6,8-35H,2,7H2
InChIKeyYQQBYWCOONBTCD-UHFFFAOYSA-N
XLogP14.51
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 166723458
CID 174151922
CID 174151922
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[3-[2-[3-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 144924373
2-cyclohexa-1,5-dien-1-yl-4-(9-phenylcarbazol-3-yl)aniline
CID 90069586
3-[6-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-5,6-dimethyl-9-(4-phenylphenyl)-7,8-dihydro-5H-carbazol-3-yl]-9-phenylcarbazole
CID 71261042
9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole
CID 138739738
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (CID 149407778) is 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is C1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)ccc32)=CCC1.
What is the InChIKey of 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is YQQBYWCOONBTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-4-14-40(15-5-1)55-49-22-12-10-20-43(49)45-32-36(24-28-51(45)55)38-26-30-53-47(34-38)48-35-39(27-31-54(48)57(53)42-18-8-3-9-19-42)37-25-29-52-46(33-37)44-21-11-13-23-50(44)56(52)41-16-6-2-7-17-41/h1,3-6,8-35H,2,7H2.
What are the key properties of 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 727.91 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 149407778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).