2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride

C34H30ClNO4 — CID 46846592

IUPAC2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-]
InChIInChI=1S/C34H30NO4.ClH/c1-35-20-28-24(17-18-29(36-2)33(28)38-4)26-16-15-25-27(32(26)35)19-30(37-3)34(39-5)31(25)23-13-11-22(12-14-23)21-9-7-6-8-10-21;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeyOCXDMWHDIYSXTN-UHFFFAOYSA-M
MW552.07 g/mol
LogP4.34
Rot. Bonds6

About 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride

2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride (PubChem CID 46846592) has the molecular formula C34H30ClNO4 and a molecular weight of 552.07 g/mol. Its IUPAC name is 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride
PubChem CID46846592
Molecular FormulaC34H30ClNO4
Molecular Weight552.07 g/mol
Exact Mass551.19
IUPAC Name2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-]
InChIInChI=1S/C34H30NO4.ClH/c1-35-20-28-24(17-18-29(36-2)33(28)38-4)26-16-15-25-27(32(26)35)19-30(37-3)34(39-5)31(25)23-13-11-22(12-14-23)21-9-7-6-8-10-21;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeyOCXDMWHDIYSXTN-UHFFFAOYSA-M
XLogP4.34
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride?
The IUPAC name of 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride (CID 46846592) is 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride.
What is the SMILES notation for 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride?
The canonical SMILES for 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride is COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-].
What is the InChIKey of 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride?
The InChIKey is OCXDMWHDIYSXTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30NO4.ClH/c1-35-20-28-24(17-18-29(36-2)33(28)38-4)26-16-15-25-27(32(26)35)19-30(37-3)34(39-5)31(25)23-13-11-22(12-14-23)21-9-7-6-8-10-21;/h6-20H,1-5H3;1H/q+1;/p-1.
What are the key properties of 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride?
2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride has a molecular weight of 552.07 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride is sourced from PubChem (CID 46846592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).