3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline

C25H20N4S2 — CID 139199579

IUPAC3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline
SMILESCCCCn1c(-c2ccc(-c3cccs3)s2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C25H20N4S2/c1-2-3-14-29-24-17-8-5-13-27-22(17)21-16(7-4-12-26-21)23(24)28-25(29)20-11-10-19(31-20)18-9-6-15-30-18/h4-13,15H,2-3,14H2,1H3
InChIKeyLQLDQCLUEVOVAL-UHFFFAOYSA-N
MW440.60 g/mol
LogP7.39
Rot. Bonds5

About 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline

3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline (PubChem CID 139199579) has the molecular formula C25H20N4S2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline
PubChem CID139199579
Molecular FormulaC25H20N4S2
Molecular Weight440.60 g/mol
Exact Mass440.11
IUPAC Name3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline
SMILESCCCCn1c(-c2ccc(-c3cccs3)s2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C25H20N4S2/c1-2-3-14-29-24-17-8-5-13-27-22(17)21-16(7-4-12-26-21)23(24)28-25(29)20-11-10-19(31-20)18-9-6-15-30-18/h4-13,15H,2-3,14H2,1H3
InChIKeyLQLDQCLUEVOVAL-UHFFFAOYSA-N
XLogP7.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
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Agl 2043
CID 9817165
7-(5,6-Dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 52918390
7-(5,6-Dimethyl-2-thiophen-3-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 67607902
7-[5,6-Dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 67889364
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
CID 164627693
N-methyl-2-pyridin-3-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2475524
(2-Imidazol-1-yl-quinazolin-4-yl)-thiophen-2-ylmethyl-amine
CID 9995367
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
N-[[2-(aminomethyl)-3-thienyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53319240
3-Methyl-2-[2-(1,5-naphthyridin-2-yl)ethyl]imidazo[4,5-f]quinoline
CID 70648748
N2-(4-Aminocyclohexyl)-9-cyclopentyl-N6-((6-(thiophen-2-yl)pyridin-3-yl)methyl)-9H-purine-2,6-diamine
CID 71817796

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline (CID 139199579) is 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline is CCCCn1c(-c2ccc(-c3cccs3)s2)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is LQLDQCLUEVOVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4S2/c1-2-3-14-29-24-17-8-5-13-27-22(17)21-16(7-4-12-26-21)23(24)28-25(29)20-11-10-19(31-20)18-9-6-15-30-18/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline?
3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 440.60 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 139199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).