5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline

C36H28N2S2 — CID 102251039

IUPAC5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline
SMILESCc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C(C)C)c2cccnc2c2ncccc12
InChIInChI=1S/C36H28N2S2/c1-22(2)36-29(21-31(40-36)25-14-8-5-9-15-25)33-27-17-11-19-38-35(27)34-26(16-10-18-37-34)32(33)28-20-30(39-23(28)3)24-12-6-4-7-13-24/h4-22H,1-3H3
InChIKeyQHVGUIFBGLAWPV-UHFFFAOYSA-N
MW552.77 g/mol
LogP11.01
Rot. Bonds5

About 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline

5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline (PubChem CID 102251039) has the molecular formula C36H28N2S2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline
PubChem CID102251039
Molecular FormulaC36H28N2S2
Molecular Weight552.77 g/mol
Exact Mass552.17
IUPAC Name5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline
SMILESCc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C(C)C)c2cccnc2c2ncccc12
InChIInChI=1S/C36H28N2S2/c1-22(2)36-29(21-31(40-36)25-14-8-5-9-15-25)33-27-17-11-19-38-35(27)34-26(16-10-18-37-34)32(33)28-20-30(39-23(28)3)24-12-6-4-7-13-24/h4-22H,1-3H3
InChIKeyQHVGUIFBGLAWPV-UHFFFAOYSA-N
XLogP11.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline?
The IUPAC name of 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline (CID 102251039) is 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline.
What is the SMILES notation for 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline?
The canonical SMILES for 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline is Cc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C(C)C)c2cccnc2c2ncccc12.
What is the InChIKey of 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline?
The InChIKey is QHVGUIFBGLAWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2S2/c1-22(2)36-29(21-31(40-36)25-14-8-5-9-15-25)33-27-17-11-19-38-35(27)34-26(16-10-18-37-34)32(33)28-20-30(39-23(28)3)24-12-6-4-7-13-24/h4-22H,1-3H3.
What are the key properties of 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline?
5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline has a molecular weight of 552.77 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline is sourced from PubChem (CID 102251039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).