3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

C38H28N4 — CID 123920998

About 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 123920998) has the molecular formula C38H28N4 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 123920998
• Molecular Formula: C38H28N4
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: CC=Cc1c(C)c2ccccc2n1-c1ccc(-c2nnc3c4cc(-c5ccccc5)ccc4c4ccccc4n23)cc1
• InChI: InChI=1S/C38H28N4/c1-3-11-34-25(2)30-14-7-9-16-35(30)41(34)29-21-18-27(19-22-29)37-39-40-38-33-24-28(26-12-5-4-6-13-26)20-23-31(33)32-15-8-10-17-36(32)42(37)38/h3-24H,1-2H3
• InChIKey: RJNVFZKUWCKDFX-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 123920998) is 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is CC=Cc1c(C)c2ccccc2n1-c1ccc(-c2nnc3c4cc(-c5ccccc5)ccc4c4ccccc4n23)cc1.

What is the InChIKey of 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is RJNVFZKUWCKDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4/c1-3-11-34-25(2)30-14-7-9-16-35(30)41(34)29-21-18-27(19-22-29)37-39-40-38-33-24-28(26-12-5-4-6-13-26)20-23-31(33)32-15-8-10-17-36(32)42(37)38/h3-24H,1-2H3.

What are the key properties of 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?

3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 540.67 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 123920998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).