1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine

C48H40N2 — CID 89060281

IUPAC1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C(C)c1ccc(N(c2cccc(C)c2)c2ccc3ccc4c(N(c5ccc(C(=C)C)cc5)c5cccc(C)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H40N2/c1-31(2)35-13-21-39(22-14-35)49(41-11-7-9-33(5)29-41)45-27-19-37-18-26-44-46(28-20-38-17-25-43(45)47(37)48(38)44)50(42-12-8-10-34(6)30-42)40-23-15-36(16-24-40)32(3)4/h7-30H,1,3H2,2,4-6H3
InChIKeyDHQLJNRZMOMMHZ-UHFFFAOYSA-N
MW644.86 g/mol
LogP14.21
Rot. Bonds8

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 89060281) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
PubChem CID89060281
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C(C)c1ccc(N(c2cccc(C)c2)c2ccc3ccc4c(N(c5ccc(C(=C)C)cc5)c5cccc(C)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H40N2/c1-31(2)35-13-21-39(22-14-35)49(41-11-7-9-33(5)29-41)45-27-19-37-18-26-44-46(28-20-38-17-25-43(45)47(37)48(38)44)50(42-12-8-10-34(6)30-42)40-23-15-36(16-24-40)32(3)4/h7-30H,1,3H2,2,4-6H3
InChIKeyDHQLJNRZMOMMHZ-UHFFFAOYSA-N
XLogP14.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)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-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060244
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(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
CID 143092809
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
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
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,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (CID 89060281) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is C=C(C)c1ccc(N(c2cccc(C)c2)c2ccc3ccc4c(N(c5ccc(C(=C)C)cc5)c5cccc(C)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is DHQLJNRZMOMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-31(2)35-13-21-39(22-14-35)49(41-11-7-9-33(5)29-41)45-27-19-37-18-26-44-46(28-20-38-17-25-43(45)47(37)48(38)44)50(42-12-8-10-34(6)30-42)40-23-15-36(16-24-40)32(3)4/h7-30H,1,3H2,2,4-6H3.
What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 644.86 g/mol, XLogP of 14.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 89060281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).