CID 165028829

C52H30F4N4O4S2 — CID 165028829

About CID 165028829

CID 165028829 (PubChem CID 165028829) has the molecular formula C52H30F4N4O4S2 and a molecular weight of 914.96 g/mol.

Molecular Properties

• Compound Name: CID 165028829
• PubChem CID: 165028829
• Molecular Formula: C52H30F4N4O4S2
• Molecular Weight: 914.96 g/mol
• Exact Mass: 914.16
• IUPAC Name: —
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C52H30F4N4O4S2/c1-60-42(24-59)46-29-19-39(54)41(56)21-31(29)48(62)35(46)13-27-15-44-50(66-27)33-17-36-32(16-37(33)52(64-44)10-6-3-7-11-52)49-43(63-51(36)8-4-2-5-9-51)14-26(65-49)12-34-45(25(22-57)23-58)28-18-38(53)40(55)20-30(28)47(34)61/h12-21H,2-11H2/b34-12-,35-13-,46-42?
• InChIKey: FZHIHKJRMYWPJQ-KIYGMOKNSA-N
• XLogP: 13.32
• TPSA: 128.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.96
LogP ≤ 5	13.32
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 165028829?

The IUPAC name of CID 165028829 (CID 165028829) is not available.

What is the SMILES notation for CID 165028829?

The canonical SMILES for CID 165028829 is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of CID 165028829?

The InChIKey is FZHIHKJRMYWPJQ-KIYGMOKNSA-N. The full InChI is InChI=1S/C52H30F4N4O4S2/c1-60-42(24-59)46-29-19-39(54)41(56)21-31(29)48(62)35(46)13-27-15-44-50(66-27)33-17-36-32(16-37(33)52(64-44)10-6-3-7-11-52)49-43(63-51(36)8-4-2-5-9-51)14-26(65-49)12-34-45(25(22-57)23-58)28-18-38(53)40(55)20-30(28)47(34)61/h12-21H,2-11H2/b34-12-,35-13-,46-42?.

What are the key properties of CID 165028829?

CID 165028829 has a molecular weight of 914.96 g/mol, XLogP of 13.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165028829 is sourced from PubChem (CID 165028829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).