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'}

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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).