4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile

C40H30N4 — CID 174029511

IUPAC4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(N=Cc3c4ccccc4cc4c3ccc3ccccc34)NC(N)c3ccccc3)c2)cc1
InChIInChI=1S/C40H30N4/c41-25-27-17-19-28(20-18-27)31-13-8-14-33(23-31)40(44-39(42)30-10-2-1-3-11-30)43-26-38-35-16-7-5-12-32(35)24-37-34-15-6-4-9-29(34)21-22-36(37)38/h1-24,26,39-40,44H,42H2
InChIKeyHFUYWYWZSKFMAO-UHFFFAOYSA-N
MW566.71 g/mol
LogP9.05
Rot. Bonds7

About 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile

4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile (PubChem CID 174029511) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
PubChem CID174029511
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(N=Cc3c4ccccc4cc4c3ccc3ccccc34)NC(N)c3ccccc3)c2)cc1
InChIInChI=1S/C40H30N4/c41-25-27-17-19-28(20-18-27)31-13-8-14-33(23-31)40(44-39(42)30-10-2-1-3-11-30)43-26-38-35-16-7-5-12-32(35)24-37-34-15-6-4-9-29(34)21-22-36(37)38/h1-24,26,39-40,44H,42H2
InChIKeyHFUYWYWZSKFMAO-UHFFFAOYSA-N
XLogP9.05
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 59.05
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-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
CID 174029488
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-ylmethylideneamino)-(4-cyanophenyl)methyl]-2-phenylbenzenecarboximidamide
CID 174029459
4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
CID 155017019
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
CID 174029457
N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 167252193
4-(5-sulfanylnaphthalen-2-yl)benzonitrile
CID 145334056
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile (CID 174029511) is 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C(N=Cc3c4ccccc4cc4c3ccc3ccccc34)NC(N)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile?
The InChIKey is HFUYWYWZSKFMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c41-25-27-17-19-28(20-18-27)31-13-8-14-33(23-31)40(44-39(42)30-10-2-1-3-11-30)43-26-38-35-16-7-5-12-32(35)24-37-34-15-6-4-9-29(34)21-22-36(37)38/h1-24,26,39-40,44H,42H2.
What are the key properties of 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile?
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile has a molecular weight of 566.71 g/mol, XLogP of 9.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 174029511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).