N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline

C49H37N — CID 167008154

IUPACN-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
SMILESCC1CC(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2ccccc2)=CC=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C49H37N/c1-34-32-40(30-31-41(34)48-33-38-17-6-8-20-44(38)46-22-9-10-23-47(46)48)50(49-25-12-11-21-45(49)36-14-3-2-4-15-36)39-28-26-37(27-29-39)43-24-13-18-35-16-5-7-19-42(35)43/h2-31,33-34H,32H2,1H3
InChIKeyLMQAWJMMNFVWIR-UHFFFAOYSA-N
MW639.84 g/mol
LogP13.63
Rot. Bonds6

About N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline

N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline (PubChem CID 167008154) has the molecular formula C49H37N and a molecular weight of 639.84 g/mol. Its IUPAC name is N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
PubChem CID167008154
Molecular FormulaC49H37N
Molecular Weight639.84 g/mol
Exact Mass639.29
IUPAC NameN-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
SMILESCC1CC(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2ccccc2)=CC=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C49H37N/c1-34-32-40(30-31-41(34)48-33-38-17-6-8-20-44(38)46-22-9-10-23-47(46)48)50(49-25-12-11-21-45(49)36-14-3-2-4-15-36)39-28-26-37(27-29-39)43-24-13-18-35-16-5-7-19-42(35)43/h2-31,33-34H,32H2,1H3
InChIKeyLMQAWJMMNFVWIR-UHFFFAOYSA-N
XLogP13.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 513.63
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-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
5-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(2-phenylphenyl)aniline
CID 167234762
4-[3,5-dimethyl-4-(4-naphthalen-1-yl-N-(2-phenylphenyl)anilino)phenyl]-2,6-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)aniline
CID 121322882
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
3-(4-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274764
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167235413
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-[2-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168846200

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline?
The IUPAC name of N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline (CID 167008154) is N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline is CC1CC(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2ccccc2)=CC=C1c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline?
The InChIKey is LMQAWJMMNFVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N/c1-34-32-40(30-31-41(34)48-33-38-17-6-8-20-44(38)46-22-9-10-23-47(46)48)50(49-25-12-11-21-45(49)36-14-3-2-4-15-36)39-28-26-37(27-29-39)43-24-13-18-35-16-5-7-19-42(35)43/h2-31,33-34H,32H2,1H3.
What are the key properties of N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline?
N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline has a molecular weight of 639.84 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 167008154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).