3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform

C33H23Cl3N4S2 — CID 139091896

IUPAC3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESCc1cc(-c2ccncc2)sc1-c1cnc2c(ccc3cc(-c4sc(-c5ccncc5)cc4C)cnc32)c1.ClC(Cl)Cl
InChIInChI=1S/C32H22N4S2.CHCl3/c1-19-13-27(21-5-9-33-10-6-21)37-31(19)25-15-23-3-4-24-16-26(18-36-30(24)29(23)35-17-25)32-20(2)14-28(38-32)22-7-11-34-12-8-22;2-1(3)4/h3-18H,1-2H3;1H
InChIKeyAIGBJSUKJDIKDR-UHFFFAOYSA-N
MW646.07 g/mol
LogP10.97
Rot. Bonds4

About 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform

3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform (PubChem CID 139091896) has the molecular formula C33H23Cl3N4S2 and a molecular weight of 646.07 g/mol. Its IUPAC name is 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform.

Molecular Properties

Compound Name3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
PubChem CID139091896
Molecular FormulaC33H23Cl3N4S2
Molecular Weight646.07 g/mol
Exact Mass644.04
IUPAC Name3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESCc1cc(-c2ccncc2)sc1-c1cnc2c(ccc3cc(-c4sc(-c5ccncc5)cc4C)cnc32)c1.ClC(Cl)Cl
InChIInChI=1S/C32H22N4S2.CHCl3/c1-19-13-27(21-5-9-33-10-6-21)37-31(19)25-15-23-3-4-24-16-26(18-36-30(24)29(23)35-17-25)32-20(2)14-28(38-32)22-7-11-34-12-8-22;2-1(3)4/h3-18H,1-2H3;1H
InChIKeyAIGBJSUKJDIKDR-UHFFFAOYSA-N
XLogP10.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(phenanthrolinylthienyl)-hexafluorocyclopentene
CID 129856472
Dichloro(dithiophen-2-yl)stannane;1,10-phenanthroline
CID 3957966
2-(3,4-Dimethyl-5-quinoxalin-2-ylthieno[2,3-b]thiophen-2-yl)quinoxaline
CID 139236163
2,3-Bis(thiophen-2-yl)pyrazine[2,3-f][1,10]phenanthroline
CID 21304148
3,8-Bis(3-methylthiophen-2-yl)-1,10-phenanthroline
CID 53343400
5,6-Dithienyl-1,10-phenanthroline
CID 66704234
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
2-[3,5-Di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050104
2-[3,5-Di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050108
2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline
CID 134446129
2-Fluoro-5,8-dithiophen-2-ylquinoxaline
CID 141307629
5-Fluoro-8-[2-(8-fluoroquinoxalin-5-yl)thieno[2,3-f][1]benzothiol-6-yl]quinoxaline
CID 177079592

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The IUPAC name of 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform (CID 139091896) is 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform.
What is the SMILES notation for 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The canonical SMILES for 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform is Cc1cc(-c2ccncc2)sc1-c1cnc2c(ccc3cc(-c4sc(-c5ccncc5)cc4C)cnc32)c1.ClC(Cl)Cl.
What is the InChIKey of 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The InChIKey is AIGBJSUKJDIKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4S2.CHCl3/c1-19-13-27(21-5-9-33-10-6-21)37-31(19)25-15-23-3-4-24-16-26(18-36-30(24)29(23)35-17-25)32-20(2)14-28(38-32)22-7-11-34-12-8-22;2-1(3)4/h3-18H,1-2H3;1H.
What are the key properties of 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform has a molecular weight of 646.07 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform is sourced from PubChem (CID 139091896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).