CID 165077448

C56H34F4N4O2S2 — CID 165077448

IUPAC—
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C52CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C56H34F4N4O2S2/c1-63-47(25-61)49-31-21-43(57)45(59)23-33(31)51(65)37(49)17-29-19-41-53(67-29)35-13-27-16-40-36(14-28(27)15-39(35)55(41)9-5-3-6-10-55)54-42(56(40)11-7-4-8-12-56)20-30(68-54)18-38-50(48(26-62)64-2)32-22-44(58)46(60)24-34(32)52(38)66/h13-24,27-28H,3-12H2/b37-17-,38-18-,49-47+,50-48?
InChIKeyLQSDBHGXLIJSTG-BJUJARKSSA-N
MW935.04 g/mol
LogP14.24
Rot. Bonds2

About CID 165077448

CID 165077448 (PubChem CID 165077448) has the molecular formula C56H34F4N4O2S2 and a molecular weight of 935.04 g/mol.

Molecular Properties

Compound NameCID 165077448
PubChem CID165077448
Molecular FormulaC56H34F4N4O2S2
Molecular Weight935.04 g/mol
Exact Mass934.21
IUPAC Name—
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C52CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C56H34F4N4O2S2/c1-63-47(25-61)49-31-21-43(57)45(59)23-33(31)51(65)37(49)17-29-19-41-53(67-29)35-13-27-16-40-36(14-28(27)15-39(35)55(41)9-5-3-6-10-55)54-42(56(40)11-7-4-8-12-56)20-30(68-54)18-38-50(48(26-62)64-2)32-22-44(58)46(60)24-34(32)52(38)66/h13-24,27-28H,3-12H2/b37-17-,38-18-,49-47+,50-48?
InChIKeyLQSDBHGXLIJSTG-BJUJARKSSA-N
XLogP14.24
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.04
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 165077448?
The IUPAC name of CID 165077448 (CID 165077448) is not available.
What is the SMILES notation for CID 165077448?
The canonical SMILES for CID 165077448 is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C52CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 165077448?
The InChIKey is LQSDBHGXLIJSTG-BJUJARKSSA-N. The full InChI is InChI=1S/C56H34F4N4O2S2/c1-63-47(25-61)49-31-21-43(57)45(59)23-33(31)51(65)37(49)17-29-19-41-53(67-29)35-13-27-16-40-36(14-28(27)15-39(35)55(41)9-5-3-6-10-55)54-42(56(40)11-7-4-8-12-56)20-30(68-54)18-38-50(48(26-62)64-2)32-22-44(58)46(60)24-34(32)52(38)66/h13-24,27-28H,3-12H2/b37-17-,38-18-,49-47+,50-48?.
What are the key properties of CID 165077448?
CID 165077448 has a molecular weight of 935.04 g/mol, XLogP of 14.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165077448 is sourced from PubChem (CID 165077448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).