2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine

C31H25N — CID 134512257

IUPAC2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine
SMILESCc1ccc2ccc3ccc(CCc4ccc5cnc6ccc(C)cc6c5c4)cc3c2c1
InChIInChI=1S/C31H25N/c1-20-3-9-24-12-13-25-10-7-22(17-28(25)27(24)15-20)5-6-23-8-11-26-19-32-31-14-4-21(2)16-30(31)29(26)18-23/h3-4,7-19H,5-6H2,1-2H3
InChIKeyLXBUNEYDOYHIJM-UHFFFAOYSA-N
MW411.55 g/mol
LogP8.10
Rot. Bonds3

About 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine

2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine (PubChem CID 134512257) has the molecular formula C31H25N and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine.

Molecular Properties

Compound Name2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine
PubChem CID134512257
Molecular FormulaC31H25N
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC Name2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine
SMILESCc1ccc2ccc3ccc(CCc4ccc5cnc6ccc(C)cc6c5c4)cc3c2c1
InChIInChI=1S/C31H25N/c1-20-3-9-24-12-13-25-10-7-22(17-28(25)27(24)15-20)5-6-23-8-11-26-19-32-31-14-4-21(2)16-30(31)29(26)18-23/h3-4,7-19H,5-6H2,1-2H3
InChIKeyLXBUNEYDOYHIJM-UHFFFAOYSA-N
XLogP8.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine?
The IUPAC name of 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine (CID 134512257) is 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine.
What is the SMILES notation for 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine?
The canonical SMILES for 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine is Cc1ccc2ccc3ccc(CCc4ccc5cnc6ccc(C)cc6c5c4)cc3c2c1.
What is the InChIKey of 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine?
The InChIKey is LXBUNEYDOYHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N/c1-20-3-9-24-12-13-25-10-7-22(17-28(25)27(24)15-20)5-6-23-8-11-26-19-32-31-14-4-21(2)16-30(31)29(26)18-23/h3-4,7-19H,5-6H2,1-2H3.
What are the key properties of 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine?
2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine has a molecular weight of 411.55 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[2-(6-methylphenanthren-3-yl)ethyl]phenanthridine is sourced from PubChem (CID 134512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).