2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]

C43H50S3 — CID 102360238

About 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]

2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene] (PubChem CID 102360238) has the molecular formula C43H50S3 and a molecular weight of 663.07 g/mol. Its IUPAC name is 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene].

Molecular Properties

• Compound Name: 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
• PubChem CID: 102360238
• Molecular Formula: C43H50S3
• Molecular Weight: 663.07 g/mol
• Exact Mass: 662.31
• IUPAC Name: 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
• SMILES: CCCCC(CC)Cc1ccc2c(c1)C1(Cc3c(-c4cccs4)sc(-c4cccs4)c3C1)c1cc(CC(CC)CCCC)ccc1-2
• InChI: InChI=1S/C43H50S3/c1-5-9-13-29(7-3)23-31-17-19-33-34-20-18-32(24-30(8-4)14-10-6-2)26-38(34)43(37(33)25-31)27-35-36(28-43)42(40-16-12-22-45-40)46-41(35)39-15-11-21-44-39/h11-12,15-22,25-26,29-30H,5-10,13-14,23-24,27-28H2,1-4H3
• InChIKey: LXMZBKBEJVEQES-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.07
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]?

The IUPAC name of 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene] (CID 102360238) is 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene].

What is the SMILES notation for 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]?

The canonical SMILES for 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene] is CCCCC(CC)Cc1ccc2c(c1)C1(Cc3c(-c4cccs4)sc(-c4cccs4)c3C1)c1cc(CC(CC)CCCC)ccc1-2.

What is the InChIKey of 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]?

The InChIKey is LXMZBKBEJVEQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50S3/c1-5-9-13-29(7-3)23-31-17-19-33-34-20-18-32(24-30(8-4)14-10-6-2)26-38(34)43(37(33)25-31)27-35-36(28-43)42(40-16-12-22-45-40)46-41(35)39-15-11-21-44-39/h11-12,15-22,25-26,29-30H,5-10,13-14,23-24,27-28H2,1-4H3.

What are the key properties of 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]?

2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene] has a molecular weight of 663.07 g/mol, XLogP of 13.79, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene] is sourced from PubChem (CID 102360238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).