3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine

C21H19N3 — CID 21124518

IUPAC3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine
SMILESCNc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC)ccc12
InChIInChI=1S/C21H19N3/c1-22-15-8-10-17-18-11-9-16(23-2)13-20(18)24-21(19(17)12-15)14-6-4-3-5-7-14/h3-13,22-23H,1-2H3
InChIKeyLXBJOCXCJSYXNR-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.14
Rot. Bonds3

About 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine

3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine (PubChem CID 21124518) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine.

Molecular Properties

Compound Name3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine
PubChem CID21124518
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine
SMILESCNc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC)ccc12
InChIInChI=1S/C21H19N3/c1-22-15-8-10-17-18-11-9-16(23-2)13-20(18)24-21(19(17)12-15)14-6-4-3-5-7-14/h3-13,22-23H,1-2H3
InChIKeyLXBJOCXCJSYXNR-UHFFFAOYSA-N
XLogP5.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine?
The IUPAC name of 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine (CID 21124518) is 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine.
What is the SMILES notation for 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine?
The canonical SMILES for 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine is CNc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC)ccc12.
What is the InChIKey of 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine?
The InChIKey is LXBJOCXCJSYXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-22-15-8-10-17-18-11-9-16(23-2)13-20(18)24-21(19(17)12-15)14-6-4-3-5-7-14/h3-13,22-23H,1-2H3.
What are the key properties of 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine?
3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine has a molecular weight of 313.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine is sourced from PubChem (CID 21124518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).