1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine

C54H40N2 — CID 167253132

IUPAC1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine
SMILESc1ccc(-c2ccccc2CNC(Nc2ccccc2-c2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C54H40N2/c1-3-17-37(18-4-1)42-24-10-9-23-41(42)36-55-54(56-52-30-16-15-26-44(52)38-19-5-2-6-20-38)50-34-33-48(46-28-13-14-29-47(46)50)53-45-27-12-8-22-40(45)35-51-43-25-11-7-21-39(43)31-32-49(51)53/h1-35,54-56H,36H2
InChIKeyQDUYNRHAMNUNSY-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.20
Rot. Bonds9

About 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine

1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine (PubChem CID 167253132) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine.

Molecular Properties

Compound Name1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine
PubChem CID167253132
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine
SMILESc1ccc(-c2ccccc2CNC(Nc2ccccc2-c2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C54H40N2/c1-3-17-37(18-4-1)42-24-10-9-23-41(42)36-55-54(56-52-30-16-15-26-44(52)38-19-5-2-6-20-38)50-34-33-48(46-28-13-14-29-47(46)50)53-45-27-12-8-22-40(45)35-51-43-25-11-7-21-39(43)31-32-49(51)53/h1-35,54-56H,36H2
InChIKeyQDUYNRHAMNUNSY-UHFFFAOYSA-N
XLogP14.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176632195
9-phenanthren-3-yl-10-[4-(2-phenylphenyl)naphthalen-1-yl]anthracene
CID 58194536
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58895447
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
1,2-dinaphthalen-1-yl-3-phenylchrysene
CID 166134369
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine?
The IUPAC name of 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine (CID 167253132) is 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine.
What is the SMILES notation for 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine?
The canonical SMILES for 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine is c1ccc(-c2ccccc2CNC(Nc2ccccc2-c2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)c3ccccc23)cc1.
What is the InChIKey of 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine?
The InChIKey is QDUYNRHAMNUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-3-17-37(18-4-1)42-24-10-9-23-41(42)36-55-54(56-52-30-16-15-26-44(52)38-19-5-2-6-20-38)50-34-33-48(46-28-13-14-29-47(46)50)53-45-27-12-8-22-40(45)35-51-43-25-11-7-21-39(43)31-32-49(51)53/h1-35,54-56H,36H2.
What are the key properties of 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine?
1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine has a molecular weight of 716.93 g/mol, XLogP of 14.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-N'-(2-phenylphenyl)-N-[(2-phenylphenyl)methyl]methanediamine is sourced from PubChem (CID 167253132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).