(4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate

C44H60N2O2S2 — CID 140909470

About (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate

(4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 140909470) has the molecular formula C44H60N2O2S2 and a molecular weight of 713.11 g/mol. Its IUPAC name is (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate
• PubChem CID: 140909470
• Molecular Formula: C44H60N2O2S2
• Molecular Weight: 713.11 g/mol
• Exact Mass: 712.41
• IUPAC Name: (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate
• SMILES: CCCCCCN(CCCCCC)c1ccc2cc(C3=C([O-])/C(=c4\cc5c(s4)=CC(=[N+](CCCCCC)CCCCCC)C=C5)C3=O)sc2c1
• InChI: InChI=1S/C44H60N2O2S2/c1-5-9-13-17-25-45(26-18-14-10-6-2)35-23-21-33-29-39(49-37(33)31-35)41-43(47)42(44(41)48)40-30-34-22-24-36(32-38(34)50-40)46(27-19-15-11-7-3)28-20-16-12-8-4/h21-24,29-32H,5-20,25-28H2,1-4H3
• InChIKey: ZIOOXKKIMCQHLU-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 46.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.11
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate?

The IUPAC name of (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate (CID 140909470) is (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate?

The canonical SMILES for (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate is CCCCCCN(CCCCCC)c1ccc2cc(C3=C([O-])/C(=c4\cc5c(s4)=CC(=[N+](CCCCCC)CCCCCC)C=C5)C3=O)sc2c1.

What is the InChIKey of (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate?

The InChIKey is ZIOOXKKIMCQHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O2S2/c1-5-9-13-17-25-45(26-18-14-10-6-2)35-23-21-33-29-39(49-37(33)31-35)41-43(47)42(44(41)48)40-30-34-22-24-36(32-38(34)50-40)46(27-19-15-11-7-3)28-20-16-12-8-4/h21-24,29-32H,5-20,25-28H2,1-4H3.

What are the key properties of (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate?

(4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 713.11 g/mol, XLogP of 9.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140909470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).