2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole

C36H26S2 — CID 102086315

IUPAC2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole
SMILESCc1ccccc1-c1cc2c(s1)c(-c1ccccc1)c(-c1ccccc1)c1sc(-c3ccccc3C)cc12
InChIInChI=1S/C36H26S2/c1-23-13-9-11-19-27(23)31-21-29-30-22-32(28-20-12-10-14-24(28)2)38-36(30)34(26-17-7-4-8-18-26)33(35(29)37-31)25-15-5-3-6-16-25/h3-22H,1-2H3
InChIKeyVKCRXKDSCTYEQL-UHFFFAOYSA-N
MW522.74 g/mol
LogP11.40
Rot. Bonds4

About 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole

2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole (PubChem CID 102086315) has the molecular formula C36H26S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole
PubChem CID102086315
Molecular FormulaC36H26S2
Molecular Weight522.74 g/mol
Exact Mass522.15
IUPAC Name2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole
SMILESCc1ccccc1-c1cc2c(s1)c(-c1ccccc1)c(-c1ccccc1)c1sc(-c3ccccc3C)cc12
InChIInChI=1S/C36H26S2/c1-23-13-9-11-19-27(23)31-21-29-30-22-32(28-20-12-10-14-24(28)2)38-36(30)34(26-17-7-4-8-18-26)33(35(29)37-31)25-15-5-3-6-16-25/h3-22H,1-2H3
InChIKeyVKCRXKDSCTYEQL-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole?
The IUPAC name of 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole (CID 102086315) is 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole.
What is the SMILES notation for 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole?
The canonical SMILES for 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole is Cc1ccccc1-c1cc2c(s1)c(-c1ccccc1)c(-c1ccccc1)c1sc(-c3ccccc3C)cc12.
What is the InChIKey of 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole?
The InChIKey is VKCRXKDSCTYEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26S2/c1-23-13-9-11-19-27(23)31-21-29-30-22-32(28-20-12-10-14-24(28)2)38-36(30)34(26-17-7-4-8-18-26)33(35(29)37-31)25-15-5-3-6-16-25/h3-22H,1-2H3.
What are the key properties of 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole?
2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole has a molecular weight of 522.74 g/mol, XLogP of 11.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole is sourced from PubChem (CID 102086315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).