N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine

C45H37N3 — CID 167253046

IUPACN'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C45H37N3/c46-44(35-16-5-2-6-17-35)48-45(41-22-12-11-19-37(41)34-25-23-32(24-26-34)31-13-3-1-4-14-31)47-30-43-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-40(42)43/h1-29,44-45,47-48H,30,46H2
InChIKeyVRFMOQFHKVBHRQ-UHFFFAOYSA-N
MW619.81 g/mol
LogP10.52
Rot. Bonds9

About N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine

N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine (PubChem CID 167253046) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
PubChem CID167253046
Molecular FormulaC45H37N3
Molecular Weight619.81 g/mol
Exact Mass619.30
IUPAC NameN'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C45H37N3/c46-44(35-16-5-2-6-17-35)48-45(41-22-12-11-19-37(41)34-25-23-32(24-26-34)31-13-3-1-4-14-31)47-30-43-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-40(42)43/h1-29,44-45,47-48H,30,46H2
InChIKeyVRFMOQFHKVBHRQ-UHFFFAOYSA-N
XLogP10.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine 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

N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 167252193
4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
CID 167253134
1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine
CID 167253132
N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide
CID 174029502
1,3-diphenylphenanthrene
CID 13011098
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine
CID 167249691
N'-[[1-[8-[4-(4,6-diphenyl-1,2-dihydropyridin-2-yl)phenyl]naphthalen-2-yl]ethylamino]-phenylmethyl]-1-phenylmethanediamine
CID 134444955
N'-[[9-(3-anilinonaphthalen-2-yl)-9-naphthalen-2-ylfluoren-2-yl]-[(4-phenylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 134304673

Frequently Asked Questions

What is the IUPAC name of N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine (CID 167253046) is N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine is NC(NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1-c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine?
The InChIKey is VRFMOQFHKVBHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3/c46-44(35-16-5-2-6-17-35)48-45(41-22-12-11-19-37(41)34-25-23-32(24-26-34)31-13-3-1-4-14-31)47-30-43-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-40(42)43/h1-29,44-45,47-48H,30,46H2.
What are the key properties of N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine?
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine has a molecular weight of 619.81 g/mol, XLogP of 10.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine is sourced from PubChem (CID 167253046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).