CID 164955131

C48H32N4O2S2 — CID 164955131

About CID 164955131

CID 164955131 (PubChem CID 164955131) has the molecular formula C48H32N4O2S2 and a molecular weight of 760.94 g/mol.

Molecular Properties

• Compound Name: CID 164955131
• PubChem CID: 164955131
• Molecular Formula: C48H32N4O2S2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.20
• IUPAC Name: —
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C52CCCCC2)C(=O)c2ccccc21
• InChI: InChI=1S/C48H32N4O2S2/c1-51-35(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-23-37-41(47(27)17-9-3-10-18-47)45-46(55-37)42-38(56-45)24-28(48(42)19-11-4-12-20-48)22-34-40(36(26-50)52-2)30-14-6-8-16-32(30)44(34)54/h5-8,13-16,21-24H,3-4,9-12,17-20H2/b33-21-,34-22-,39-35+,40-36?
• InChIKey: CKMJCDCCDHOYIY-DGNSMJBTSA-N
• XLogP: 12.11
• TPSA: 90.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	12.11
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164955131?

The IUPAC name of CID 164955131 (CID 164955131) is not available.

What is the SMILES notation for CID 164955131?

The canonical SMILES for CID 164955131 is [C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C52CCCCC2)C(=O)c2ccccc21.

What is the InChIKey of CID 164955131?

The InChIKey is CKMJCDCCDHOYIY-DGNSMJBTSA-N. The full InChI is InChI=1S/C48H32N4O2S2/c1-51-35(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-23-37-41(47(27)17-9-3-10-18-47)45-46(55-37)42-38(56-45)24-28(48(42)19-11-4-12-20-48)22-34-40(36(26-50)52-2)30-14-6-8-16-32(30)44(34)54/h5-8,13-16,21-24H,3-4,9-12,17-20H2/b33-21-,34-22-,39-35+,40-36?.

What are the key properties of CID 164955131?

CID 164955131 has a molecular weight of 760.94 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164955131 is sourced from PubChem (CID 164955131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).