3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole

C20H14N2S — CID 879984

IUPAC3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole
SMILESCn1c(-c2cccs2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H14N2S/c1-22-19-16-10-5-3-8-14(16)13-7-2-4-9-15(13)18(19)21-20(22)17-11-6-12-23-17/h2-12H,1H3
InChIKeyWQHLKSNGFKDNFU-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.61
Rot. Bonds1

About 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole

3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole (PubChem CID 879984) has the molecular formula C20H14N2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole
PubChem CID879984
Molecular FormulaC20H14N2S
Molecular Weight314.41 g/mol
Exact Mass314.09
IUPAC Name3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole
SMILESCn1c(-c2cccs2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H14N2S/c1-22-19-16-10-5-3-8-14(16)13-7-2-4-9-15(13)18(19)21-20(22)17-11-6-12-23-17/h2-12H,1H3
InChIKeyWQHLKSNGFKDNFU-UHFFFAOYSA-N
XLogP5.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
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-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole?
The IUPAC name of 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole (CID 879984) is 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole?
The canonical SMILES for 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole is Cn1c(-c2cccs2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole?
The InChIKey is WQHLKSNGFKDNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2S/c1-22-19-16-10-5-3-8-14(16)13-7-2-4-9-15(13)18(19)21-20(22)17-11-6-12-23-17/h2-12H,1H3.
What are the key properties of 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole?
3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole has a molecular weight of 314.41 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-thiophen-2-ylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 879984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).