CID 164759779

C52H34N4O4S2 — CID 164759779

About CID 164759779

CID 164759779 (PubChem CID 164759779) has the molecular formula C52H34N4O4S2 and a molecular weight of 843.00 g/mol.

Molecular Properties

• Compound Name: CID 164759779
• PubChem CID: 164759779
• Molecular Formula: C52H34N4O4S2
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.20
• IUPAC Name: —
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)cc2OC42CCCCC2)/C(=O)c2ccccc2/1
• InChI: InChI=1S/C52H34N4O4S2/c1-56-42(28-55)46-33-13-5-7-15-35(33)48(58)39(46)21-31-23-44-50(62-31)37-25-40-36(24-41(37)52(60-44)18-10-3-11-19-52)49-43(59-51(40)16-8-2-9-17-51)22-30(61-49)20-38-45(29(26-53)27-54)32-12-4-6-14-34(32)47(38)57/h4-7,12-15,20-25H,2-3,8-11,16-19H2/b38-20-,39-21-,46-42+
• InChIKey: NDGFNJGMCPJNJQ-PNHKQOGISA-N
• XLogP: 12.76
• TPSA: 128.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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 164759779?

The IUPAC name of CID 164759779 (CID 164759779) is not available.

What is the SMILES notation for CID 164759779?

The canonical SMILES for CID 164759779 is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)cc2OC42CCCCC2)/C(=O)c2ccccc2/1.

What is the InChIKey of CID 164759779?

The InChIKey is NDGFNJGMCPJNJQ-PNHKQOGISA-N. The full InChI is InChI=1S/C52H34N4O4S2/c1-56-42(28-55)46-33-13-5-7-15-35(33)48(58)39(46)21-31-23-44-50(62-31)37-25-40-36(24-41(37)52(60-44)18-10-3-11-19-52)49-43(59-51(40)16-8-2-9-17-51)22-30(61-49)20-38-45(29(26-53)27-54)32-12-4-6-14-34(32)47(38)57/h4-7,12-15,20-25H,2-3,8-11,16-19H2/b38-20-,39-21-,46-42+.

What are the key properties of CID 164759779?

CID 164759779 has a molecular weight of 843.00 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759779 is sourced from PubChem (CID 164759779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).