11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine

C26H22N2O3 — CID 11295194

IUPAC11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
SMILESCOc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)c(OC)c1OC
InChIInChI=1S/C26H22N2O3/c1-29-21-13-12-18(24(30-2)25(21)31-3)20-14-15-8-4-5-9-16(15)23-22(20)17-10-6-7-11-19(17)26(27)28-23/h4-14H,1-3H3,(H2,27,28)
InChIKeyKWXWKOIDNARNDI-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.82
Rot. Bonds4

About 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine

11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine (PubChem CID 11295194) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine.

Molecular Properties

Compound Name11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
PubChem CID11295194
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
SMILESCOc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)c(OC)c1OC
InChIInChI=1S/C26H22N2O3/c1-29-21-13-12-18(24(30-2)25(21)31-3)20-14-15-8-4-5-9-16(15)23-22(20)17-10-6-7-11-19(17)26(27)28-23/h4-14H,1-3H3,(H2,27,28)
InChIKeyKWXWKOIDNARNDI-UHFFFAOYSA-N
XLogP5.82
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine?
The IUPAC name of 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine (CID 11295194) is 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine.
What is the SMILES notation for 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine?
The canonical SMILES for 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine is COc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)c(OC)c1OC.
What is the InChIKey of 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine?
The InChIKey is KWXWKOIDNARNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-29-21-13-12-18(24(30-2)25(21)31-3)20-14-15-8-4-5-9-16(15)23-22(20)17-10-6-7-11-19(17)26(27)28-23/h4-14H,1-3H3,(H2,27,28).
What are the key properties of 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine?
11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine has a molecular weight of 410.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3,4-trimethoxyphenyl)benzo[c]phenanthridin-6-amine is sourced from PubChem (CID 11295194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).