9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium

C29H26N3O4+ — CID 70875903

IUPAC9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H25N3O4/c1-32-14-22-21(18-8-6-17-11-25(33-2)26(34-3)13-19(17)27(18)32)12-20(28(35-4)29(22)36-5)16-7-9-23-24(10-16)31-15-30-23/h6-15H,1-5H3/p+1
InChIKeyJHFVVXNKEYYXNL-UHFFFAOYSA-O
MW480.54 g/mol
LogP5.55
Rot. Bonds5

About 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium

9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium (PubChem CID 70875903) has the molecular formula C29H26N3O4+ and a molecular weight of 480.54 g/mol. Its IUPAC name is 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium.

Molecular Properties

Compound Name9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
PubChem CID70875903
Molecular FormulaC29H26N3O4+
Molecular Weight480.54 g/mol
Exact Mass480.19
IUPAC Name9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H25N3O4/c1-32-14-22-21(18-8-6-17-11-25(33-2)26(34-3)13-19(17)27(18)32)12-20(28(35-4)29(22)36-5)16-7-9-23-24(10-16)31-15-30-23/h6-15H,1-5H3/p+1
InChIKeyJHFVVXNKEYYXNL-UHFFFAOYSA-O
XLogP5.55
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The IUPAC name of 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium (CID 70875903) is 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium.
What is the SMILES notation for 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The canonical SMILES for 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium is COc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC.
What is the InChIKey of 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The InChIKey is JHFVVXNKEYYXNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N3O4/c1-32-14-22-21(18-8-6-17-11-25(33-2)26(34-3)13-19(17)27(18)32)12-20(28(35-4)29(22)36-5)16-7-9-23-24(10-16)31-15-30-23/h6-15H,1-5H3/p+1.
What are the key properties of 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium has a molecular weight of 480.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium is sourced from PubChem (CID 70875903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).