N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline

C55H41N — CID 170226685

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)ccc2-c2ccccc2)C=CC=CC1
InChIInChI=1S/C55H41N/c1-55(35-13-4-14-36-55)53-38-47(33-34-48(53)41-17-7-3-8-18-41)56(45-29-25-40(26-30-45)39-15-5-2-6-16-39)46-31-27-43(28-32-46)52-37-44-24-23-42-19-9-10-20-49(42)54(44)51-22-12-11-21-50(51)52/h2-35,37-38H,36H2,1H3
InChIKeyIWJHOINNSLIVRP-UHFFFAOYSA-N
MW715.94 g/mol
LogP15.39
Rot. Bonds7

About N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline

N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 170226685) has the molecular formula C55H41N and a molecular weight of 715.94 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID170226685
Molecular FormulaC55H41N
Molecular Weight715.94 g/mol
Exact Mass715.32
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)ccc2-c2ccccc2)C=CC=CC1
InChIInChI=1S/C55H41N/c1-55(35-13-4-14-36-55)53-38-47(33-34-48(53)41-17-7-3-8-18-41)56(45-29-25-40(26-30-45)39-15-5-2-6-16-39)46-31-27-43(28-32-46)52-37-44-24-23-42-19-9-10-20-49(42)54(44)51-22-12-11-21-50(51)52/h2-35,37-38H,36H2,1H3
InChIKeyIWJHOINNSLIVRP-UHFFFAOYSA-N
XLogP15.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
9,9-dimethyl-N-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100131
N-(4-benzo[c]phenanthren-6-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 167184350
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170140151
9,9-dimethyl-7-(4-phenanthren-9-ylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 58050385
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668
N-(4-benzo[c]phenanthren-5-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 167182689
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155303624
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 170675737
9,9-dimethyl-7-phenanthren-4-yl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 118369438
N-(4-benzo[g]phenanthren-4-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 167183300

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline (CID 170226685) is N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline is CC1(c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)ccc2-c2ccccc2)C=CC=CC1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is IWJHOINNSLIVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N/c1-55(35-13-4-14-36-55)53-38-47(33-34-48(53)41-17-7-3-8-18-41)56(45-29-25-40(26-30-45)39-15-5-2-6-16-39)46-31-27-43(28-32-46)52-37-44-24-23-42-19-9-10-20-49(42)54(44)51-22-12-11-21-50(51)52/h2-35,37-38H,36H2,1H3.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline?
N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 715.94 g/mol, XLogP of 15.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170226685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).