1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine

C55H41N3 — CID 174029544

IUPAC1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine
SMILESNC(NC(N=Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc4ccccc4c23)c2ccccc12)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C55H41N3/c56-54(41-21-8-3-9-22-41)58-55(42-30-28-38(29-31-42)37-16-4-1-5-17-37)57-36-43-33-34-49(46-25-13-12-23-44(43)46)53-48-27-15-14-26-47(48)51(40-19-6-2-7-20-40)50-35-32-39-18-10-11-24-45(39)52(50)53/h1-36,54-55,58H,56H2
InChIKeyJTXAAANZRMJMDM-UHFFFAOYSA-N
MW743.95 g/mol
LogP13.67
Rot. Bonds9

About 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine

1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine (PubChem CID 174029544) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine.

Molecular Properties

Compound Name1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine
PubChem CID174029544
Molecular FormulaC55H41N3
Molecular Weight743.95 g/mol
Exact Mass743.33
IUPAC Name1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine
SMILESNC(NC(N=Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc4ccccc4c23)c2ccccc12)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C55H41N3/c56-54(41-21-8-3-9-22-41)58-55(42-30-28-38(29-31-42)37-16-4-1-5-17-37)57-36-43-33-34-49(46-25-13-12-23-44(43)46)53-48-27-15-14-26-47(48)51(40-19-6-2-7-20-40)50-35-32-39-18-10-11-24-45(39)52(50)53/h1-36,54-55,58H,56H2
InChIKeyJTXAAANZRMJMDM-UHFFFAOYSA-N
XLogP13.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 513.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine 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

4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
CID 174029488
7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
CID 174029539
N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 167252193
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
10-naphthalen-1-yl-12-phenyl-7-(3-phenylphenyl)benzo[a]anthracene
CID 140792247

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine?
The IUPAC name of 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine (CID 174029544) is 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine.
What is the SMILES notation for 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine?
The canonical SMILES for 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine is NC(NC(N=Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc4ccccc4c23)c2ccccc12)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine?
The InChIKey is JTXAAANZRMJMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c56-54(41-21-8-3-9-22-41)58-55(42-30-28-38(29-31-42)37-16-4-1-5-17-37)57-36-43-33-34-49(46-25-13-12-23-44(43)46)53-48-27-15-14-26-47(48)51(40-19-6-2-7-20-40)50-35-32-39-18-10-11-24-45(39)52(50)53/h1-36,54-55,58H,56H2.
What are the key properties of 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine?
1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine has a molecular weight of 743.95 g/mol, XLogP of 13.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine is sourced from PubChem (CID 174029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).