7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine

C28H27N3O2 — CID 23758739

IUPAC7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine
SMILES[H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc4c(c3n(C)c-2c1)C(C)=CC(C)(C)N4C
InChIInChI=1S/C28H27N3O2/c1-16-14-28(2,3)31(5)21-10-9-20-26(17-6-11-23-24(12-17)33-15-32-23)19-8-7-18(29)13-22(19)30(4)27(20)25(16)21/h6-14,29H,15H2,1-5H3/b29-18+
InChIKeySUZWWAOPQSLRPV-RDRPBHBLSA-N
MW437.54 g/mol
LogP5.79
Rot. Bonds1

About 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine

7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine (PubChem CID 23758739) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine
PubChem CID23758739
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine
SMILES[H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc4c(c3n(C)c-2c1)C(C)=CC(C)(C)N4C
InChIInChI=1S/C28H27N3O2/c1-16-14-28(2,3)31(5)21-10-9-20-26(17-6-11-23-24(12-17)33-15-32-23)19-8-7-18(29)13-22(19)30(4)27(20)25(16)21/h6-14,29H,15H2,1-5H3/b29-18+
InChIKeySUZWWAOPQSLRPV-RDRPBHBLSA-N
XLogP5.79
TPSA50.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine 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 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine (CID 23758739) is 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine is [H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc4c(c3n(C)c-2c1)C(C)=CC(C)(C)N4C.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine?
The InChIKey is SUZWWAOPQSLRPV-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-16-14-28(2,3)31(5)21-10-9-20-26(17-6-11-23-24(12-17)33-15-32-23)19-8-7-18(29)13-22(19)30(4)27(20)25(16)21/h6-14,29H,15H2,1-5H3/b29-18+.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine?
7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine has a molecular weight of 437.54 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine is sourced from PubChem (CID 23758739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).