3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline

C21H18N4S — CID 139199572

IUPAC3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
SMILESCCCCn1c(-c2cccs2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C21H18N4S/c1-2-3-12-25-20-15-8-5-11-23-18(15)17-14(7-4-10-22-17)19(20)24-21(25)16-9-6-13-26-16/h4-11,13H,2-3,12H2,1H3
InChIKeyCVUOYHRKBIKXOX-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.66
Rot. Bonds4

About 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline

3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline (PubChem CID 139199572) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
PubChem CID139199572
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
SMILESCCCCn1c(-c2cccs2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C21H18N4S/c1-2-3-12-25-20-15-8-5-11-23-18(15)17-14(7-4-10-22-17)19(20)24-21(25)16-9-6-13-26-16/h4-11,13H,2-3,12H2,1H3
InChIKeyCVUOYHRKBIKXOX-UHFFFAOYSA-N
XLogP5.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline
CID 163483461
5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
CID 102098271
1-heptyl-2-thiophen-2-ylimidazole
CID 116621595
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline
CID 58995814
4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
CID 102493782
2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
CID 101417685
1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide
CID 110503516
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
CID 17000296
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
CID 138972872
3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
CID 85154728

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline (CID 139199572) is 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline is CCCCn1c(-c2cccs2)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline?
The InChIKey is CVUOYHRKBIKXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-2-3-12-25-20-15-8-5-11-23-18(15)17-14(7-4-10-22-17)19(20)24-21(25)16-9-6-13-26-16/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline?
3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline has a molecular weight of 358.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 139199572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).