3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

C62H44N2 — CID 167194945

IUPAC3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC1=CCC(n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)C=C1
InChIInChI=1S/C62H44N2/c1-3-16-43(17-4-1)46-19-13-20-47(40-46)44-32-36-51(37-33-44)63(52-38-34-45(35-39-52)59-42-49-18-7-8-25-54(49)56-26-9-10-27-57(56)59)53-24-14-21-48(41-53)55-29-15-31-61-62(55)58-28-11-12-30-60(58)64(61)50-22-5-2-6-23-50/h1-22,24-42,50H,23H2
InChIKeyRLGBPFVIIWYOHA-UHFFFAOYSA-N
MW817.05 g/mol
LogP17.30
Rot. Bonds8

About 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 167194945) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID167194945
Molecular FormulaC62H44N2
Molecular Weight817.05 g/mol
Exact Mass816.35
IUPAC Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC1=CCC(n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)C=C1
InChIInChI=1S/C62H44N2/c1-3-16-43(17-4-1)46-19-13-20-47(40-46)44-32-36-51(37-33-44)63(52-38-34-45(35-39-52)59-42-49-18-7-8-25-54(49)56-26-9-10-27-57(56)59)53-24-14-21-48(41-53)55-29-15-31-61-62(55)58-28-11-12-30-60(58)64(61)50-22-5-2-6-23-50/h1-22,24-42,50H,23H2
InChIKeyRLGBPFVIIWYOHA-UHFFFAOYSA-N
XLogP17.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195296
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 166660024
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline
CID 166659742
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
3-phenyl-N-[4-(10-phenylphenanthren-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146631737
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66837991

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 167194945) is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is C1=CCC(n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)C=C1.
What is the InChIKey of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is RLGBPFVIIWYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-3-16-43(17-4-1)46-19-13-20-47(40-46)44-32-36-51(37-33-44)63(52-38-34-45(35-39-52)59-42-49-18-7-8-25-54(49)56-26-9-10-27-57(56)59)53-24-14-21-48(41-53)55-29-15-31-61-62(55)58-28-11-12-30-60(58)64(61)50-22-5-2-6-23-50/h1-22,24-42,50H,23H2.
What are the key properties of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 817.05 g/mol, XLogP of 17.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167194945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).