1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine

C40H26Cl2N4 — CID 3076114

IUPAC1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
SMILESClc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(Cl)cc4)cc2/C(c2ccccc2)=N\3)cc1
InChIInChI=1S/C40H26Cl2N4/c41-31-15-11-27(12-16-31)25-43-33-19-21-37-35(23-33)39(29-7-3-1-4-8-29)45-38-22-20-34(44-26-28-13-17-32(42)18-14-28)24-36(38)40(46-37)30-9-5-2-6-10-30/h1-26H/b39-35-,40-36-,43-25+,44-26+,45-38-,45-39-,46-37-,46-40-
InChIKeyUMOOTOHTVAOFST-XRXDPHBRSA-N
MW633.58 g/mol
LogP11.15
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine

1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine (PubChem CID 3076114) has the molecular formula C40H26Cl2N4 and a molecular weight of 633.58 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
PubChem CID3076114
Molecular FormulaC40H26Cl2N4
Molecular Weight633.58 g/mol
Exact Mass632.15
IUPAC Name1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
SMILESClc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(Cl)cc4)cc2/C(c2ccccc2)=N\3)cc1
InChIInChI=1S/C40H26Cl2N4/c41-31-15-11-27(12-16-31)25-43-33-19-21-37-35(23-33)39(29-7-3-1-4-8-29)45-38-22-20-34(44-26-28-13-17-32(42)18-14-28)24-36(38)40(46-37)30-9-5-2-6-10-30/h1-26H/b39-35-,40-36-,43-25+,44-26+,45-38-,45-39-,46-37-,46-40-
InChIKeyUMOOTOHTVAOFST-XRXDPHBRSA-N
XLogP11.15
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine (CID 3076114) is 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine is Clc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(Cl)cc4)cc2/C(c2ccccc2)=N\3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The InChIKey is UMOOTOHTVAOFST-XRXDPHBRSA-N. The full InChI is InChI=1S/C40H26Cl2N4/c41-31-15-11-27(12-16-31)25-43-33-19-21-37-35(23-33)39(29-7-3-1-4-8-29)45-38-22-20-34(44-26-28-13-17-32(42)18-14-28)24-36(38)40(46-37)30-9-5-2-6-10-30/h1-26H/b39-35-,40-36-,43-25+,44-26+,45-38-,45-39-,46-37-,46-40-.
What are the key properties of 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine has a molecular weight of 633.58 g/mol, XLogP of 11.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[(4-chlorophenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine is sourced from PubChem (CID 3076114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).