CID 164759202

C42H28F4O4S2 — CID 164759202

About CID 164759202

CID 164759202 (PubChem CID 164759202) has the molecular formula C42H28F4O4S2 and a molecular weight of 736.81 g/mol.

Molecular Properties

• Compound Name: CID 164759202
• PubChem CID: 164759202
• Molecular Formula: C42H28F4O4S2
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.14
• IUPAC Name: —
• SMILES: O=C1C(=O)c2c(F)cc(F)cc2/C1=C/C1=CC2=C(c3sc4cc(/C=C5\C(=O)C(=O)c6c(F)cc(F)cc65)sc4c3C23CCCCC3)C12CCCCC2
• InChI: InChI=1S/C42H28F4O4S2/c43-20-13-23-25(35(47)37(49)31(23)28(45)15-20)11-19-12-27-33(41(19)7-3-1-4-8-41)40-34(42(27)9-5-2-6-10-42)39-30(52-40)18-22(51-39)17-26-24-14-21(44)16-29(46)32(24)38(50)36(26)48/h11-18H,1-10H2/b25-11-,26-17-
• InChIKey: JYYGSNMPWKULHZ-FLFVCUAWSA-N
• XLogP: 10.53
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759202?

The IUPAC name of CID 164759202 (CID 164759202) is not available.

What is the SMILES notation for CID 164759202?

The canonical SMILES for CID 164759202 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/C1=CC2=C(c3sc4cc(/C=C5\C(=O)C(=O)c6c(F)cc(F)cc65)sc4c3C23CCCCC3)C12CCCCC2.

What is the InChIKey of CID 164759202?

The InChIKey is JYYGSNMPWKULHZ-FLFVCUAWSA-N. The full InChI is InChI=1S/C42H28F4O4S2/c43-20-13-23-25(35(47)37(49)31(23)28(45)15-20)11-19-12-27-33(41(19)7-3-1-4-8-41)40-34(42(27)9-5-2-6-10-42)39-30(52-40)18-22(51-39)17-26-24-14-21(44)16-29(46)32(24)38(50)36(26)48/h11-18H,1-10H2/b25-11-,26-17-.

What are the key properties of CID 164759202?

CID 164759202 has a molecular weight of 736.81 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759202 is sourced from PubChem (CID 164759202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).