2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole

C40H28S2 — CID 156519942

IUPAC2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1
InChIInChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyYCHMFOYVTNUZHK-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.55
Rot. Bonds4

About 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole

2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 156519942) has the molecular formula C40H28S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID156519942
Molecular FormulaC40H28S2
Molecular Weight572.80 g/mol
Exact Mass572.16
IUPAC Name2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1
InChIInChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyYCHMFOYVTNUZHK-UHFFFAOYSA-N
XLogP12.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole (CID 156519942) is 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole is Cc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1.
What is the InChIKey of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is YCHMFOYVTNUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3.
What are the key properties of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 572.80 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 156519942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).