1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one

C50H76N2O2S2 — CID 170137405

About 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one

1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one (PubChem CID 170137405) has the molecular formula C50H76N2O2S2 and a molecular weight of 801.30 g/mol. Its IUPAC name is 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one.

Molecular Properties

• Compound Name: 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one
• PubChem CID: 170137405
• Molecular Formula: C50H76N2O2S2
• Molecular Weight: 801.30 g/mol
• Exact Mass: 800.53
• IUPAC Name: 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C(c2cccs2)=c2cc3c(cc21)=C(c1cccs1)C(O)N3CC(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C50H76N2O2S2/c1-5-9-13-17-19-23-29-39(27-21-15-11-7-3)37-51-43-35-42-44(36-41(43)47(49(51)53)45-31-25-33-55-45)52(50(54)48(42)46-32-26-34-56-46)38-40(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-36,39-40,49,53H,5-24,27-30,37-38H2,1-4H3
• InChIKey: YPOBSJKVQSTAQZ-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.30
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one?

The IUPAC name of 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one (CID 170137405) is 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one.

What is the SMILES notation for 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one?

The canonical SMILES for 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one is CCCCCCCCC(CCCCCC)CN1C(=O)C(c2cccs2)=c2cc3c(cc21)=C(c1cccs1)C(O)N3CC(CCCCCC)CCCCCCCC.

What is the InChIKey of 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one?

The InChIKey is YPOBSJKVQSTAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N2O2S2/c1-5-9-13-17-19-23-29-39(27-21-15-11-7-3)37-51-43-35-42-44(36-41(43)47(49(51)53)45-31-25-33-55-45)52(50(54)48(42)46-32-26-34-56-46)38-40(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-36,39-40,49,53H,5-24,27-30,37-38H2,1-4H3.

What are the key properties of 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one?

1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one has a molecular weight of 801.30 g/mol, XLogP of 13.37, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one is sourced from PubChem (CID 170137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).