4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile

C56H42N4 — CID 167253134

IUPAC4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(NCc3ccc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)c4ccccc34)NC(N)c3ccccc3)c2)cc1
InChIInChI=1S/C56H42N4/c57-35-37-21-23-38(24-22-37)43-15-10-16-45(33-43)56(60-55(58)42-12-2-1-3-13-42)59-36-46-30-31-49(51-20-9-8-18-48(46)51)40-25-27-41(28-26-40)54-50-19-7-5-14-44(50)34-53-47-17-6-4-11-39(47)29-32-52(53)54/h1-34,55-56,59-60H,36,58H2
InChIKeyHRCJUBRVUQGOBU-UHFFFAOYSA-N
MW770.98 g/mol
LogP13.21
Rot. Bonds10

About 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile

4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile (PubChem CID 167253134) has the molecular formula C56H42N4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
PubChem CID167253134
Molecular FormulaC56H42N4
Molecular Weight770.98 g/mol
Exact Mass770.34
IUPAC Name4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(NCc3ccc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)c4ccccc34)NC(N)c3ccccc3)c2)cc1
InChIInChI=1S/C56H42N4/c57-35-37-21-23-38(24-22-37)43-15-10-16-45(33-43)56(60-55(58)42-12-2-1-3-13-42)59-36-46-30-31-49(51-20-9-8-18-48(46)51)40-25-27-41(28-26-40)54-50-19-7-5-14-44(50)34-53-47-17-6-4-11-39(47)29-32-52(53)54/h1-34,55-56,59-60H,36,58H2
InChIKeyHRCJUBRVUQGOBU-UHFFFAOYSA-N
XLogP13.21
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 513.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 167252193
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
4-(6-fluoranthen-3-ylnaphthalen-2-yl)benzonitrile;3-[3-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]fluoranthene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 160995339
4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
CID 174029488
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 165080129
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile (CID 167253134) is 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C(NCc3ccc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)c4ccccc34)NC(N)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile?
The InChIKey is HRCJUBRVUQGOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4/c57-35-37-21-23-38(24-22-37)43-15-10-16-45(33-43)56(60-55(58)42-12-2-1-3-13-42)59-36-46-30-31-49(51-20-9-8-18-48(46)51)40-25-27-41(28-26-40)54-50-19-7-5-14-44(50)34-53-47-17-6-4-11-39(47)29-32-52(53)54/h1-34,55-56,59-60H,36,58H2.
What are the key properties of 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile?
4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile has a molecular weight of 770.98 g/mol, XLogP of 13.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[amino(phenyl)methyl]amino]-[[4-(4-benzo[a]anthracen-7-ylphenyl)naphthalen-1-yl]methylamino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 167253134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).