7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene

C30H22S2 — CID 177473219

IUPAC7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene
SMILESCc1cccc2c(-c3c(-c4ccccc4)sc4c(C)cccc34)c(-c3ccccc3)sc12
InChIInChI=1S/C30H22S2/c1-19-11-9-17-23-25(29(31-27(19)23)21-13-5-3-6-14-21)26-24-18-10-12-20(2)28(24)32-30(26)22-15-7-4-8-16-22/h3-18H,1-2H3
InChIKeyKTENUUVHLJRZBA-UHFFFAOYSA-N
MW446.64 g/mol
LogP9.73
Rot. Bonds3

About 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene

7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene (PubChem CID 177473219) has the molecular formula C30H22S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene.

Molecular Properties

Compound Name7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene
PubChem CID177473219
Molecular FormulaC30H22S2
Molecular Weight446.64 g/mol
Exact Mass446.12
IUPAC Name7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene
SMILESCc1cccc2c(-c3c(-c4ccccc4)sc4c(C)cccc34)c(-c3ccccc3)sc12
InChIInChI=1S/C30H22S2/c1-19-11-9-17-23-25(29(31-27(19)23)21-13-5-3-6-14-21)26-24-18-10-12-20(2)28(24)32-30(26)22-15-7-4-8-16-22/h3-18H,1-2H3
InChIKeyKTENUUVHLJRZBA-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene?
The IUPAC name of 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene (CID 177473219) is 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene.
What is the SMILES notation for 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene?
The canonical SMILES for 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene is Cc1cccc2c(-c3c(-c4ccccc4)sc4c(C)cccc34)c(-c3ccccc3)sc12.
What is the InChIKey of 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene?
The InChIKey is KTENUUVHLJRZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22S2/c1-19-11-9-17-23-25(29(31-27(19)23)21-13-5-3-6-14-21)26-24-18-10-12-20(2)28(24)32-30(26)22-15-7-4-8-16-22/h3-18H,1-2H3.
What are the key properties of 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene?
7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene has a molecular weight of 446.64 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene is sourced from PubChem (CID 177473219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).