methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine

C45H35N3S — CID 157426310

IUPACmethane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine
SMILESC.C.c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1.c1csc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
InChIInChI=1S/C22H14N2.C21H13NS.2CH4/c1-2-8-16-15(7-1)12-13-18-21(16)17-9-3-4-10-19(17)24-22(18)20-11-5-6-14-23-20;1-2-7-15-14(6-1)11-12-17-20(15)16-8-3-4-9-18(16)22-21(17)19-10-5-13-23-19;;/h1-14H;1-13H;2*1H4
InChIKeyBPZPGVYEKONCPL-UHFFFAOYSA-N
MW649.86 g/mol
LogP13.15
Rot. Bonds2

About methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine

methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine (PubChem CID 157426310) has the molecular formula C45H35N3S and a molecular weight of 649.86 g/mol. Its IUPAC name is methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Namemethane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine
PubChem CID157426310
Molecular FormulaC45H35N3S
Molecular Weight649.86 g/mol
Exact Mass649.26
IUPAC Namemethane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine
SMILESC.C.c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1.c1csc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
InChIInChI=1S/C22H14N2.C21H13NS.2CH4/c1-2-8-16-15(7-1)12-13-18-21(16)17-9-3-4-10-19(17)24-22(18)20-11-5-6-14-23-20;1-2-7-15-14(6-1)11-12-17-20(15)16-8-3-4-9-18(16)22-21(17)19-10-5-13-23-19;;/h1-14H;1-13H;2*1H4
InChIKeyBPZPGVYEKONCPL-UHFFFAOYSA-N
XLogP13.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.86
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine?
The IUPAC name of methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine (CID 157426310) is methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine.
What is the SMILES notation for methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine?
The canonical SMILES for methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine is C.C.c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)nc1.c1csc(-c2nc3ccccc3c3c2ccc2ccccc23)c1.
What is the InChIKey of methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine?
The InChIKey is BPZPGVYEKONCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2.C21H13NS.2CH4/c1-2-8-16-15(7-1)12-13-18-21(16)17-9-3-4-10-19(17)24-22(18)20-11-5-6-14-23-20;1-2-7-15-14(6-1)11-12-17-20(15)16-8-3-4-9-18(16)22-21(17)19-10-5-13-23-19;;/h1-14H;1-13H;2*1H4.
What are the key properties of methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine?
methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine has a molecular weight of 649.86 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-pyridin-2-ylbenzo[k]phenanthridine;6-thiophen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 157426310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).