2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]

C41H32S — CID 153368806

About 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]

2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene] (PubChem CID 153368806) has the molecular formula C41H32S and a molecular weight of 556.77 g/mol. Its IUPAC name is 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]
• PubChem CID: 153368806
• Molecular Formula: C41H32S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]
• SMILES: C=C(/C=C\C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.C=Cc1cc2c(C)cccc2s1
• InChI: InChI=1S/C30H22.C11H10S/c1-3-10-20(2)21-17-18-29-25(19-21)24-13-6-9-16-28(24)30(29)26-14-7-4-11-22(26)23-12-5-8-15-27(23)30;1-3-9-7-10-8(2)5-4-6-11(10)12-9/h3-19H,2H2,1H3;3-7H,1H2,2H3/b10-3-
• InChIKey: CEDXOZVTULNVLT-HVHUWTQGSA-N
• XLogP: 11.47
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]?

The IUPAC name of 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene] (CID 153368806) is 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene].

What is the SMILES notation for 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]?

The canonical SMILES for 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene] is C=C(/C=C\C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.C=Cc1cc2c(C)cccc2s1.

What is the InChIKey of 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]?

The InChIKey is CEDXOZVTULNVLT-HVHUWTQGSA-N. The full InChI is InChI=1S/C30H22.C11H10S/c1-3-10-20(2)21-17-18-29-25(19-21)24-13-6-9-16-28(24)30(29)26-14-7-4-11-22(26)23-12-5-8-15-27(23)30;1-3-9-7-10-8(2)5-4-6-11(10)12-9/h3-19H,2H2,1H3;3-7H,1H2,2H3/b10-3-;.

What are the key properties of 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]?

2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene] has a molecular weight of 556.77 g/mol, XLogP of 11.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 153368806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).