CID 165014912

C56H34F4N4O4S2 — CID 165014912

About CID 165014912

CID 165014912 (PubChem CID 165014912) has the molecular formula C56H34F4N4O4S2 and a molecular weight of 967.04 g/mol.

Molecular Properties

• Compound Name: CID 165014912
• PubChem CID: 165014912
• Molecular Formula: C56H34F4N4O4S2
• Molecular Weight: 967.04 g/mol
• Exact Mass: 966.20
• IUPAC Name: —
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8cc(F)c(F)cc8\C7=C(\C#N)[N+]#[C-])sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C56H34F4N4O4S2/c1-63-45(25-61)49-31-21-41(57)43(59)23-33(31)51(65)37(49)17-29-19-39-53(69-29)35-13-27-16-48-36(14-28(27)15-47(35)67-55(39)9-5-3-6-10-55)54-40(56(68-48)11-7-4-8-12-56)20-30(70-54)18-38-50(46(26-62)64-2)32-22-42(58)44(60)24-34(32)52(38)66/h13-24,27-28H,3-12H2/b37-17-,38-18-,49-45+,50-46?
• InChIKey: APWGVAOKGHFVAP-WPZFTGGBSA-N
• XLogP: 14.11
• TPSA: 108.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.04
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 165014912?

The IUPAC name of CID 165014912 (CID 165014912) is not available.

What is the SMILES notation for CID 165014912?

The canonical SMILES for CID 165014912 is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8cc(F)c(F)cc8\C7=C(\C#N)[N+]#[C-])sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of CID 165014912?

The InChIKey is APWGVAOKGHFVAP-WPZFTGGBSA-N. The full InChI is InChI=1S/C56H34F4N4O4S2/c1-63-45(25-61)49-31-21-41(57)43(59)23-33(31)51(65)37(49)17-29-19-39-53(69-29)35-13-27-16-48-36(14-28(27)15-47(35)67-55(39)9-5-3-6-10-55)54-40(56(68-48)11-7-4-8-12-56)20-30(70-54)18-38-50(46(26-62)64-2)32-22-42(58)44(60)24-34(32)52(38)66/h13-24,27-28H,3-12H2/b37-17-,38-18-,49-45+,50-46?.

What are the key properties of CID 165014912?

CID 165014912 has a molecular weight of 967.04 g/mol, XLogP of 14.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165014912 is sourced from PubChem (CID 165014912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).