4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile

C62H44N4 — CID 174029488

IUPAC4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(N=Cc3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccc6ccccc6c45)cc3)NC(N)c3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C62H44N4/c63-39-41-28-32-43(33-29-41)48-19-12-20-49(38-48)62(66-61(64)56-26-11-8-22-51(56)44-14-2-1-3-15-44)65-40-42-30-34-47(35-31-42)58-54-24-9-10-25-55(54)59(53-27-13-18-45-16-4-6-21-50(45)53)57-37-36-46-17-5-7-23-52(46)60(57)58/h1-38,40,61-62,66H,64H2
InChIKeyWGVJWUFIZWOUNH-UHFFFAOYSA-N
MW845.06 g/mol
LogP15.20
Rot. Bonds10

About 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile

4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile (PubChem CID 174029488) has the molecular formula C62H44N4 and a molecular weight of 845.06 g/mol. Its IUPAC name is 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
PubChem CID174029488
Molecular FormulaC62H44N4
Molecular Weight845.06 g/mol
Exact Mass844.36
IUPAC Name4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(N=Cc3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccc6ccccc6c45)cc3)NC(N)c3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C62H44N4/c63-39-41-28-32-43(33-29-41)48-19-12-20-49(38-48)62(66-61(64)56-26-11-8-22-51(56)44-14-2-1-3-15-44)65-40-42-30-34-47(35-31-42)58-54-24-9-10-25-55(54)59(53-27-13-18-45-16-4-6-21-50(45)53)57-37-36-46-17-5-7-23-52(46)60(57)58/h1-38,40,61-62,66H,64H2
InChIKeyWGVJWUFIZWOUNH-UHFFFAOYSA-N
XLogP15.20
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 515.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
1-phenyl-N'-[[[4-(7-phenylbenzo[a]anthracen-12-yl)naphthalen-1-yl]methylideneamino]-(4-phenylphenyl)methyl]methanediamine
CID 174029544
4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
CID 167252773
7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
CID 167253134
10-naphthalen-1-yl-1,9-bis(4-phenylphenyl)anthracene
CID 58322889
N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
CID 174029539
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
10-naphthalen-1-yl-12-phenyl-7-(3-phenylphenyl)benzo[a]anthracene
CID 140792247
10-naphthalen-1-yl-9-(3-naphthalen-2-ylphenyl)-1-(4-phenylphenyl)anthracene
CID 58323114
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245
9-naphthalen-1-yl-2,6-diphenyl-10-(5-phenylnaphthalen-1-yl)anthracene;10-naphthalen-1-yl-2-phenyl-9-(5-phenylnaphthalen-1-yl)anthracene;2,7,10-triphenyl-9-(5-phenylnaphthalen-1-yl)anthracene
CID 163914119

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile (CID 174029488) is 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C(N=Cc3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccc6ccccc6c45)cc3)NC(N)c3ccccc3-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile?
The InChIKey is WGVJWUFIZWOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4/c63-39-41-28-32-43(33-29-41)48-19-12-20-49(38-48)62(66-61(64)56-26-11-8-22-51(56)44-14-2-1-3-15-44)65-40-42-30-34-47(35-31-42)58-54-24-9-10-25-55(54)59(53-27-13-18-45-16-4-6-21-50(45)53)57-37-36-46-17-5-7-23-52(46)60(57)58/h1-38,40,61-62,66H,64H2.
What are the key properties of 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile?
4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile has a molecular weight of 845.06 g/mol, XLogP of 15.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 174029488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).