CID 164759526

C38H28N4S4 — CID 164759526

About CID 164759526

CID 164759526 (PubChem CID 164759526) has the molecular formula C38H28N4S4 and a molecular weight of 668.94 g/mol.

Molecular Properties

• Compound Name: CID 164759526
• PubChem CID: 164759526
• Molecular Formula: C38H28N4S4
• Molecular Weight: 668.94 g/mol
• Exact Mass: 668.12
• IUPAC Name: —
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(c2ccc(/C=C(\C#N)[N+]#[C-])s2)C52CCCCC2)s1
• InChI: InChI=1S/C38H28N4S4/c1-41-23(21-39)17-25-9-11-29(43-25)27-19-31-33(37(27)13-5-3-6-14-37)35-36(45-31)34-32(46-35)20-28(38(34)15-7-4-8-16-38)30-12-10-26(44-30)18-24(22-40)42-2/h9-12,17-20H,3-8,13-16H2/b23-17-,24-18+
• InChIKey: MGLBKHSBHQFLRS-QFFDILLMSA-N
• XLogP: 12.17
• TPSA: 56.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759526?

The IUPAC name of CID 164759526 (CID 164759526) is not available.

What is the SMILES notation for CID 164759526?

The canonical SMILES for CID 164759526 is [C-]#[N+]/C(C#N)=C\c1ccc(C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(c2ccc(/C=C(\C#N)[N+]#[C-])s2)C52CCCCC2)s1.

What is the InChIKey of CID 164759526?

The InChIKey is MGLBKHSBHQFLRS-QFFDILLMSA-N. The full InChI is InChI=1S/C38H28N4S4/c1-41-23(21-39)17-25-9-11-29(43-25)27-19-31-33(37(27)13-5-3-6-14-37)35-36(45-31)34-32(46-35)20-28(38(34)15-7-4-8-16-38)30-12-10-26(44-30)18-24(22-40)42-2/h9-12,17-20H,3-8,13-16H2/b23-17-,24-18+.

What are the key properties of CID 164759526?

CID 164759526 has a molecular weight of 668.94 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759526 is sourced from PubChem (CID 164759526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).