2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole

C25H15BrN2S — CID 139049528

IUPAC2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole
SMILESBrc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)s1
InChIInChI=1S/C25H15BrN2S/c26-22-15-14-21(29-22)25-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)28(25)16-8-2-1-3-9-16/h1-15H
InChIKeyBIRVVLGGLJWOIH-UHFFFAOYSA-N
MW455.38 g/mol
LogP7.82
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole

2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 139049528) has the molecular formula C25H15BrN2S and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole
PubChem CID139049528
Molecular FormulaC25H15BrN2S
Molecular Weight455.38 g/mol
Exact Mass454.01
IUPAC Name2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole
SMILESBrc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)s1
InChIInChI=1S/C25H15BrN2S/c26-22-15-14-21(29-22)25-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)28(25)16-8-2-1-3-9-16/h1-15H
InChIKeyBIRVVLGGLJWOIH-UHFFFAOYSA-N
XLogP7.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 57.82
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 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole (CID 139049528) is 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole is Brc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is BIRVVLGGLJWOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN2S/c26-22-15-14-21(29-22)25-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)28(25)16-8-2-1-3-9-16/h1-15H.
What are the key properties of 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole?
2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 455.38 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 139049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).