1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene

C30H36S — CID 14668874

IUPAC1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene
SMILESCC1=C(C)Cc2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(C)(C)C)cc3)c2C1
InChIInChI=1S/C30H36S/c1-19-17-25-26(18-20(19)2)28(22-11-15-24(16-12-22)30(6,7)8)31-27(25)21-9-13-23(14-10-21)29(3,4)5/h9-16H,17-18H2,1-8H3
InChIKeyLWJLPDPXOHBKHY-UHFFFAOYSA-N
MW428.69 g/mol
LogP9.11
Rot. Bonds2

About 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene

1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene (PubChem CID 14668874) has the molecular formula C30H36S and a molecular weight of 428.69 g/mol. Its IUPAC name is 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene.

Molecular Properties

Compound Name1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene
PubChem CID14668874
Molecular FormulaC30H36S
Molecular Weight428.69 g/mol
Exact Mass428.25
IUPAC Name1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene
SMILESCC1=C(C)Cc2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(C)(C)C)cc3)c2C1
InChIInChI=1S/C30H36S/c1-19-17-25-26(18-20(19)2)28(22-11-15-24(16-12-22)30(6,7)8)31-27(25)21-9-13-23(14-10-21)29(3,4)5/h9-16H,17-18H2,1-8H3
InChIKeyLWJLPDPXOHBKHY-UHFFFAOYSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene?
The IUPAC name of 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene (CID 14668874) is 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene.
What is the SMILES notation for 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene?
The canonical SMILES for 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene is CC1=C(C)Cc2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(C)(C)C)cc3)c2C1.
What is the InChIKey of 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene?
The InChIKey is LWJLPDPXOHBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36S/c1-19-17-25-26(18-20(19)2)28(22-11-15-24(16-12-22)30(6,7)8)31-27(25)21-9-13-23(14-10-21)29(3,4)5/h9-16H,17-18H2,1-8H3.
What are the key properties of 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene?
1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene has a molecular weight of 428.69 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-tert-butylphenyl)-5,6-dimethyl-4,7-dihydro-2-benzothiophene is sourced from PubChem (CID 14668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).