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

C26H23N5OS — CID 139199573

IUPAC3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate
SMILESCCCCn1c(-c2ccc(-c3ccncc3)s2)nc2c3cccnc3c3ncccc3c21.O
InChIInChI=1S/C26H21N5S.H2O/c1-2-3-16-31-25-19-7-5-13-29-23(19)22-18(6-4-12-28-22)24(25)30-26(31)21-9-8-20(32-21)17-10-14-27-15-11-17;/h4-15H,2-3,16H2,1H3;1H2
InChIKeyUPMOZWWHVRRHCF-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.90
Rot. Bonds5

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

3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate (PubChem CID 139199573) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate.

Molecular Properties

Compound Name3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate
PubChem CID139199573
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate
SMILESCCCCn1c(-c2ccc(-c3ccncc3)s2)nc2c3cccnc3c3ncccc3c21.O
InChIInChI=1S/C26H21N5S.H2O/c1-2-3-16-31-25-19-7-5-13-29-23(19)22-18(6-4-12-28-22)24(25)30-26(31)21-9-8-20(32-21)17-10-14-27-15-11-17;/h4-15H,2-3,16H2,1H3;1H2
InChIKeyUPMOZWWHVRRHCF-UHFFFAOYSA-N
XLogP5.90
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.90
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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate?
The IUPAC name of 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate (CID 139199573) is 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate.
What is the SMILES notation for 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate?
The canonical SMILES for 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate is CCCCn1c(-c2ccc(-c3ccncc3)s2)nc2c3cccnc3c3ncccc3c21.O.
What is the InChIKey of 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate?
The InChIKey is UPMOZWWHVRRHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5S.H2O/c1-2-3-16-31-25-19-7-5-13-29-23(19)22-18(6-4-12-28-22)24(25)30-26(31)21-9-8-20(32-21)17-10-14-27-15-11-17;/h4-15H,2-3,16H2,1H3;1H2.
What are the key properties of 3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate?
3-butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate has a molecular weight of 453.57 g/mol, XLogP of 5.90, 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-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate is sourced from PubChem (CID 139199573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).