CID 164758885

C50H28F4N4O2S3 — CID 164758885

IUPAC—
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
InChIInChI=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-
InChIKeyZFYSMLHXJDXYBJ-LPKFFOILSA-N
MW888.99 g/mol
LogP14.00
Rot. Bonds2

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 NameCID 164758885
PubChem CID164758885
Molecular FormulaC50H28F4N4O2S3
Molecular Weight888.99 g/mol
Exact Mass888.13
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
InChIInChI=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-
InChIKeyZFYSMLHXJDXYBJ-LPKFFOILSA-N
XLogP14.00
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.99
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).