CID 164758885

C50H28F4N4O2S3 — CID 164758885

About CID 164758885

CID 164758885 (PubChem CID 164758885) has the molecular formula C50H28F4N4O2S3 and a molecular weight of 888.99 g/mol.

Molecular Properties

• Compound Name: CID 164758885
• PubChem CID: 164758885
• Molecular Formula: C50H28F4N4O2S3
• Molecular Weight: 888.99 g/mol
• Exact Mass: 888.13
• IUPAC Name: —
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C/c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])C23CCCCC3)C52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1
• InChI: InChI=1S/C50H28F4N4O2S3/c1-57-36(21-55)39-25-17-32(51)34(53)19-27(25)43(59)29(39)13-23-14-31-41(49(23)9-5-3-6-10-49)46-42(50(31)11-7-4-8-12-50)47-48(63-46)45-38(62-47)16-24(61-45)15-30-40(37(22-56)58-2)26-18-33(52)35(54)20-28(26)44(30)60/h13-20H,3-12H2/b29-13-,30-15+,39-36+,40-37-
• InChIKey: ZFYSMLHXJDXYBJ-LPKFFOILSA-N
• XLogP: 14.00
• TPSA: 90.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.99
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 164758885?

The IUPAC name of CID 164758885 (CID 164758885) is not available.

What is the SMILES notation for CID 164758885?

The canonical SMILES for CID 164758885 is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])C23CCCCC3)C52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1.

What is the InChIKey of CID 164758885?

The InChIKey is ZFYSMLHXJDXYBJ-LPKFFOILSA-N. The full InChI is InChI=1S/C50H28F4N4O2S3/c1-57-36(21-55)39-25-17-32(51)34(53)19-27(25)43(59)29(39)13-23-14-31-41(49(23)9-5-3-6-10-49)46-42(50(31)11-7-4-8-12-50)47-48(63-46)45-38(62-47)16-24(61-45)15-30-40(37(22-56)58-2)26-18-33(52)35(54)20-28(26)44(30)60/h13-20H,3-12H2/b29-13-,30-15+,39-36+,40-37-.

What are the key properties of CID 164758885?

CID 164758885 has a molecular weight of 888.99 g/mol, XLogP of 14.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164758885 is sourced from PubChem (CID 164758885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).