3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene

C27H24S — CID 145356564

IUPAC3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene
SMILESCc1sc2c(c1/C=C\C=C\C1=CC=CCC=C1)=CC=CC(c1ccccc1)C=2
InChIInChI=1S/C27H24S/c1-21-25(18-10-9-14-22-12-5-2-3-6-13-22)26-19-11-17-24(20-27(26)28-21)23-15-7-4-8-16-23/h2,4-20,24H,3H2,1H3/b14-9+,18-10-
InChIKeyBWXQNCIFWJXCIT-HSWCLZHESA-N
MW380.56 g/mol
LogP5.98
Rot. Bonds4

About 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene

3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene (PubChem CID 145356564) has the molecular formula C27H24S and a molecular weight of 380.56 g/mol. Its IUPAC name is 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene
PubChem CID145356564
Molecular FormulaC27H24S
Molecular Weight380.56 g/mol
Exact Mass380.16
IUPAC Name3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene
SMILESCc1sc2c(c1/C=C\C=C\C1=CC=CCC=C1)=CC=CC(c1ccccc1)C=2
InChIInChI=1S/C27H24S/c1-21-25(18-10-9-14-22-12-5-2-3-6-13-22)26-19-11-17-24(20-27(26)28-21)23-15-7-4-8-16-23/h2,4-20,24H,3H2,1H3/b14-9+,18-10-
InChIKeyBWXQNCIFWJXCIT-HSWCLZHESA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene?
The IUPAC name of 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene (CID 145356564) is 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene.
What is the SMILES notation for 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene?
The canonical SMILES for 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene is Cc1sc2c(c1/C=C\C=C\C1=CC=CCC=C1)=CC=CC(c1ccccc1)C=2.
What is the InChIKey of 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene?
The InChIKey is BWXQNCIFWJXCIT-HSWCLZHESA-N. The full InChI is InChI=1S/C27H24S/c1-21-25(18-10-9-14-22-12-5-2-3-6-13-22)26-19-11-17-24(20-27(26)28-21)23-15-7-4-8-16-23/h2,4-20,24H,3H2,1H3/b14-9+,18-10-.
What are the key properties of 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene?
3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene has a molecular weight of 380.56 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene is sourced from PubChem (CID 145356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).