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

C42H32N4O2 — CID 3076113

IUPAC1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
SMILESCOc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(OC)cc4)cc2/C(c2ccccc2)=N\3)cc1
InChIInChI=1S/C42H32N4O2/c1-47-35-19-13-29(14-20-35)27-43-33-17-23-39-37(25-33)41(31-9-5-3-6-10-31)46-40-24-18-34(44-28-30-15-21-36(48-2)22-16-30)26-38(40)42(45-39)32-11-7-4-8-12-32/h3-28H,1-2H3/b41-37-,42-38-,43-27+,44-28+,45-39-,45-42-,46-40-,46-41-
InChIKeyJBOFXJBLDQALRY-ZSYPNSATSA-N
MW624.74 g/mol
LogP9.86
Rot. Bonds8

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

1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine (PubChem CID 3076113) has the molecular formula C42H32N4O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
PubChem CID3076113
Molecular FormulaC42H32N4O2
Molecular Weight624.74 g/mol
Exact Mass624.25
IUPAC Name1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
SMILESCOc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(OC)cc4)cc2/C(c2ccccc2)=N\3)cc1
InChIInChI=1S/C42H32N4O2/c1-47-35-19-13-29(14-20-35)27-43-33-17-23-39-37(25-33)41(31-9-5-3-6-10-31)46-40-24-18-34(44-28-30-15-21-36(48-2)22-16-30)26-38(40)42(45-39)32-11-7-4-8-12-32/h3-28H,1-2H3/b41-37-,42-38-,43-27+,44-28+,45-39-,45-42-,46-40-,46-41-
InChIKeyJBOFXJBLDQALRY-ZSYPNSATSA-N
XLogP9.86
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine (CID 3076113) is 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine is COc1ccc(/C=N/c2ccc3c(c2)/C(c2ccccc2)=N\c2ccc(/N=C/c4ccc(OC)cc4)cc2/C(c2ccccc2)=N\3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
The InChIKey is JBOFXJBLDQALRY-ZSYPNSATSA-N. The full InChI is InChI=1S/C42H32N4O2/c1-47-35-19-13-29(14-20-35)27-43-33-17-23-39-37(25-33)41(31-9-5-3-6-10-31)46-40-24-18-34(44-28-30-15-21-36(48-2)22-16-30)26-38(40)42(45-39)32-11-7-4-8-12-32/h3-28H,1-2H3/b41-37-,42-38-,43-27+,44-28+,45-39-,45-42-,46-40-,46-41-.
What are the key properties of 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine?
1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine has a molecular weight of 624.74 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine is sourced from PubChem (CID 3076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).