1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine

C31H26Cl2N2 — CID 9497703

IUPAC1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
SMILESClc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1
InChIInChI=1S/C31H26Cl2N2/c32-24-12-11-23(30(33)17-24)20-34-25-18-28-26(21-7-3-1-4-8-21)13-15-35-16-14-27(29(19-25)31(28)35)22-9-5-2-6-10-22/h1-12,17-20,26-27H,13-16H2/b34-20+/t26-,27-/m0/s1
InChIKeyDSXWXGIVOXEDKP-JGGYJDQWSA-N
MW497.47 g/mol
LogP8.62
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine

1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine (PubChem CID 9497703) has the molecular formula C31H26Cl2N2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
PubChem CID9497703
Molecular FormulaC31H26Cl2N2
Molecular Weight497.47 g/mol
Exact Mass496.15
IUPAC Name1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine
SMILESClc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1
InChIInChI=1S/C31H26Cl2N2/c32-24-12-11-23(30(33)17-24)20-34-25-18-28-26(21-7-3-1-4-8-21)13-15-35-16-14-27(29(19-25)31(28)35)22-9-5-2-6-10-22/h1-12,17-20,26-27H,13-16H2/b34-20+/t26-,27-/m0/s1
InChIKeyDSXWXGIVOXEDKP-JGGYJDQWSA-N
XLogP8.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine (CID 9497703) is 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine is Clc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
The InChIKey is DSXWXGIVOXEDKP-JGGYJDQWSA-N. The full InChI is InChI=1S/C31H26Cl2N2/c32-24-12-11-23(30(33)17-24)20-34-25-18-28-26(21-7-3-1-4-8-21)13-15-35-16-14-27(29(19-25)31(28)35)22-9-5-2-6-10-22/h1-12,17-20,26-27H,13-16H2/b34-20+/t26-,27-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine?
1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine has a molecular weight of 497.47 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]methanimine is sourced from PubChem (CID 9497703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).