N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine

C49H39N3 — CID 167252193

IUPACN'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1ccccc1
InChIInChI=1S/C49H39N3/c50-48(38-12-2-1-3-13-38)52-49(51-32-33-18-20-35(21-19-33)41-27-22-34-10-4-5-14-40(34)30-41)39-25-23-37(24-26-39)47-44-17-9-7-15-42(44)31-46-43-16-8-6-11-36(43)28-29-45(46)47/h1-31,48-49,51-52H,32,50H2
InChIKeyJYESXTNLPBAZAC-UHFFFAOYSA-N
MW669.87 g/mol
LogP11.67
Rot. Bonds9

About N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine

N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine (PubChem CID 167252193) has the molecular formula C49H39N3 and a molecular weight of 669.87 g/mol. Its IUPAC name is N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
PubChem CID167252193
Molecular FormulaC49H39N3
Molecular Weight669.87 g/mol
Exact Mass669.31
IUPAC NameN'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1ccccc1
InChIInChI=1S/C49H39N3/c50-48(38-12-2-1-3-13-38)52-49(51-32-33-18-20-35(21-19-33)41-27-22-34-10-4-5-14-40(34)30-41)39-25-23-37(24-26-39)47-44-17-9-7-15-42(44)31-46-43-16-8-6-11-36(43)28-29-45(46)47/h1-31,48-49,51-52H,32,50H2
InChIKeyJYESXTNLPBAZAC-UHFFFAOYSA-N
XLogP11.67
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 511.67
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'}

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Related Compounds

4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
CID 167253134
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128
1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
CID 118534115
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
N'-[[9-(3-anilinonaphthalen-2-yl)-9-naphthalen-2-ylfluoren-2-yl]-[(4-phenylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 134304673
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
2-naphthalen-2-ylphenanthrene
CID 90738367
2,7-bis(9,10-dinaphthalen-2-ylanthracen-2-yl)triphenylene;2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene
CID 160662323
3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-10-phenylphenanthrene
CID 58194539

Frequently Asked Questions

What is the IUPAC name of N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine (CID 167252193) is N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine is NC(NC(NCc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1ccccc1.
What is the InChIKey of N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine?
The InChIKey is JYESXTNLPBAZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3/c50-48(38-12-2-1-3-13-38)52-49(51-32-33-18-20-35(21-19-33)41-27-22-34-10-4-5-14-40(34)30-41)39-25-23-37(24-26-39)47-44-17-9-7-15-42(44)31-46-43-16-8-6-11-36(43)28-29-45(46)47/h1-31,48-49,51-52H,32,50H2.
What are the key properties of N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine?
N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine has a molecular weight of 669.87 g/mol, XLogP of 11.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine is sourced from PubChem (CID 167252193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).