(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine

C45H35N3 — CID 145179741

IUPAC(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N/Cc2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C45H35N3/c1-31(10-9-27-46)33-17-19-35(20-18-33)43(47)29-44(48-30-32-11-3-2-4-12-32)36-21-23-37(24-22-36)45-40-16-8-6-14-38(40)28-42-39-15-7-5-13-34(39)25-26-41(42)45/h2-29,46H,1,30,47H2/b10-9-,43-29-,46-27+,48-44-
InChIKeyXLRMAOCPSUWXNB-UWMOUIIESA-N
MW617.80 g/mol
LogP11.02
Rot. Bonds9

About (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine

(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine (PubChem CID 145179741) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine
PubChem CID145179741
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N/Cc2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C45H35N3/c1-31(10-9-27-46)33-17-19-35(20-18-33)43(47)29-44(48-30-32-11-3-2-4-12-32)36-21-23-37(24-22-36)45-40-16-8-6-14-38(40)28-42-39-15-7-5-13-34(39)25-26-41(42)45/h2-29,46H,1,30,47H2/b10-9-,43-29-,46-27+,48-44-
InChIKeyXLRMAOCPSUWXNB-UWMOUIIESA-N
XLogP11.02
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
(Z)-3-benzylimino-1-[4-[4-[2-(3,5-diphenylphenyl)-4-phenylfuro[3,2-c]quinolin-3-yl]phenyl]phenyl]-3-phenylprop-1-en-1-amine
CID 164716514
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846
6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene
CID 145083062
(Z)-1-[3-anthracen-9-yl-5-[(3Z)-4-[(4Z,6E,8Z)-8-ethylidene-7-methyl-3H-azocin-6-yl]buta-1,3-dien-2-yl]phenyl]-N-benzyl-N'-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine
CID 145384082
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110
(Z)-3-benzylimino-3-[4-[4-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-phenylprop-1-en-1-amine
CID 142925758
(Z)-3-benzylimino-1-[4-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]naphthalen-1-yl]-3-(3-pyridin-3-ylphenyl)prop-1-en-1-amine
CID 176834786
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine (CID 145179741) is (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine is [H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N/Cc2ccccc2)c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine?
The InChIKey is XLRMAOCPSUWXNB-UWMOUIIESA-N. The full InChI is InChI=1S/C45H35N3/c1-31(10-9-27-46)33-17-19-35(20-18-33)43(47)29-44(48-30-32-11-3-2-4-12-32)36-21-23-37(24-22-36)45-40-16-8-6-14-38(40)28-42-39-15-7-5-13-34(39)25-26-41(42)45/h2-29,46H,1,30,47H2/b10-9-,43-29-,46-27+,48-44-.
What are the key properties of (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine?
(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine has a molecular weight of 617.80 g/mol, XLogP of 11.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 145179741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).