4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione

C66H86O2S2 — CID 121309422

About 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione

4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione (PubChem CID 121309422) has the molecular formula C66H86O2S2 and a molecular weight of 975.55 g/mol. Its IUPAC name is 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione.

Molecular Properties

• Compound Name: 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione
• PubChem CID: 121309422
• Molecular Formula: C66H86O2S2
• Molecular Weight: 975.55 g/mol
• Exact Mass: 974.61
• IUPAC Name: 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione
• SMILES: CCCCCCCCC(CCCCCC)Cc1c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)cc3)c(=O)c2c(CC(CCCCCC)CCCCCCCC)c2cc(-c3ccc(C)cc3)c(=O)c12
• InChI: InChI=1S/C66H86O2S2/c1-7-11-15-19-21-25-29-49(27-23-17-13-9-3)43-56-58-45-54(51-34-31-47(5)32-35-51)65(67)63(58)57(44-50(28-24-18-14-10-4)30-26-22-20-16-12-8-2)59-46-55(66(68)64(56)59)52-36-38-53(39-37-52)60-41-42-62(70-60)61-40-33-48(6)69-61/h31-42,45-46,49-50H,7-30,43-44H2,1-6H3
• InChIKey: KQQLZJUBDVHQIT-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 34.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.55
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione?

The IUPAC name of 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione (CID 121309422) is 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione.

What is the SMILES notation for 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione?

The canonical SMILES for 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione is CCCCCCCCC(CCCCCC)Cc1c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)cc3)c(=O)c2c(CC(CCCCCC)CCCCCCCC)c2cc(-c3ccc(C)cc3)c(=O)c12.

What is the InChIKey of 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione?

The InChIKey is KQQLZJUBDVHQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H86O2S2/c1-7-11-15-19-21-25-29-49(27-23-17-13-9-3)43-56-58-45-54(51-34-31-47(5)32-35-51)65(67)63(58)57(44-50(28-24-18-14-10-4)30-26-22-20-16-12-8-2)59-46-55(66(68)64(56)59)52-36-38-53(39-37-52)60-41-42-62(70-60)61-40-33-48(6)69-61/h31-42,45-46,49-50H,7-30,43-44H2,1-6H3.

What are the key properties of 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione?

4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione has a molecular weight of 975.55 g/mol, XLogP of 20.76, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione is sourced from PubChem (CID 121309422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).