1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

C45H39N3 — CID 143092809

IUPAC1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2ccc(C)c(C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5ccc(C)c(N)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C45H39N3/c1-28-8-6-10-35(24-28)47(37-18-12-30(3)32(5)26-37)42-22-16-33-15-21-40-43(23-17-34-14-20-39(42)44(33)45(34)40)48(36-11-7-9-29(2)25-36)38-19-13-31(4)41(46)27-38/h6-27H,46H2,1-5H3
InChIKeyPNWVJBXFJXSZJO-UHFFFAOYSA-N
MW621.83 g/mol
LogP12.65
Rot. Bonds6

About 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (PubChem CID 143092809) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
PubChem CID143092809
Molecular FormulaC45H39N3
Molecular Weight621.83 g/mol
Exact Mass621.31
IUPAC Name1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2ccc(C)c(C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5ccc(C)c(N)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C45H39N3/c1-28-8-6-10-35(24-28)47(37-18-12-30(3)32(5)26-37)42-22-16-33-15-21-40-43(23-17-34-14-20-39(42)44(33)45(34)40)48(36-11-7-9-29(2)25-36)38-19-13-31(4)41(46)27-38/h6-27H,46H2,1-5H3
InChIKeyPNWVJBXFJXSZJO-UHFFFAOYSA-N
XLogP12.65
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine 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

1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060281
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine
CID 175485337
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (CID 143092809) is 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is Cc1cccc(N(c2ccc(C)c(C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5ccc(C)c(N)c5)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The InChIKey is PNWVJBXFJXSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3/c1-28-8-6-10-35(24-28)47(37-18-12-30(3)32(5)26-37)42-22-16-33-15-21-40-43(23-17-34-14-20-39(42)44(33)45(34)40)48(36-11-7-9-29(2)25-36)38-19-13-31(4)41(46)27-38/h6-27H,46H2,1-5H3.
What are the key properties of 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine has a molecular weight of 621.83 g/mol, XLogP of 12.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 143092809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).