CID 164759095

C56H34F4N4O4S2 — CID 164759095

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C56H34F4N4O4S2/c1-64-46(26-63)50-33-21-43(58)45(60)23-35(33)52(66)39(50)17-31-19-48-54(70-31)37-13-28-14-40-36(12-27(28)15-41(37)56(68-48)10-6-3-7-11-56)53-47(67-55(40)8-4-2-5-9-55)18-30(69-53)16-38-49(29(24-61)25-62)32-20-42(57)44(59)22-34(32)51(38)65/h12-23,27-28H,2-11H2/b38-16-,39-17-,50-46-
InChIKeyLHMMWXMXUUSJKY-BPQCSVSESA-N
MW967.04 g/mol
LogP13.65
Rot. Bonds2

About CID 164759095

CID 164759095 (PubChem CID 164759095) has the molecular formula C56H34F4N4O4S2 and a molecular weight of 967.04 g/mol.

Molecular Properties

Compound NameCID 164759095
PubChem CID164759095
Molecular FormulaC56H34F4N4O4S2
Molecular Weight967.04 g/mol
Exact Mass966.20
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C56H34F4N4O4S2/c1-64-46(26-63)50-33-21-43(58)45(60)23-35(33)52(66)39(50)17-31-19-48-54(70-31)37-13-28-14-40-36(12-27(28)15-41(37)56(68-48)10-6-3-7-11-56)53-47(67-55(40)8-4-2-5-9-55)18-30(69-53)16-38-49(29(24-61)25-62)32-20-42(57)44(59)22-34(32)51(38)65/h12-23,27-28H,2-11H2/b38-16-,39-17-,50-46-
InChIKeyLHMMWXMXUUSJKY-BPQCSVSESA-N
XLogP13.65
TPSA128.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.04
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 164759095?
The IUPAC name of CID 164759095 (CID 164759095) is not available.
What is the SMILES notation for CID 164759095?
The canonical SMILES for CID 164759095 is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2OC52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of CID 164759095?
The InChIKey is LHMMWXMXUUSJKY-BPQCSVSESA-N. The full InChI is InChI=1S/C56H34F4N4O4S2/c1-64-46(26-63)50-33-21-43(58)45(60)23-35(33)52(66)39(50)17-31-19-48-54(70-31)37-13-28-14-40-36(12-27(28)15-41(37)56(68-48)10-6-3-7-11-56)53-47(67-55(40)8-4-2-5-9-55)18-30(69-53)16-38-49(29(24-61)25-62)32-20-42(57)44(59)22-34(32)51(38)65/h12-23,27-28H,2-11H2/b38-16-,39-17-,50-46-.
What are the key properties of CID 164759095?
CID 164759095 has a molecular weight of 967.04 g/mol, XLogP of 13.65, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759095 is sourced from PubChem (CID 164759095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).