CID 164759779

C52H34N4O4S2 — CID 164759779

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)cc2OC42CCCCC2)/C(=O)c2ccccc2/1
InChIInChI=1S/C52H34N4O4S2/c1-56-42(28-55)46-33-13-5-7-15-35(33)48(58)39(46)21-31-23-44-50(62-31)37-25-40-36(24-41(37)52(60-44)18-10-3-11-19-52)49-43(59-51(40)16-8-2-9-17-51)22-30(61-49)20-38-45(29(26-53)27-54)32-12-4-6-14-34(32)47(38)57/h4-7,12-15,20-25H,2-3,8-11,16-19H2/b38-20-,39-21-,46-42+
InChIKeyNDGFNJGMCPJNJQ-PNHKQOGISA-N
MW843.00 g/mol
LogP12.76
Rot. Bonds2

About CID 164759779

CID 164759779 (PubChem CID 164759779) has the molecular formula C52H34N4O4S2 and a molecular weight of 843.00 g/mol.

Molecular Properties

Compound NameCID 164759779
PubChem CID164759779
Molecular FormulaC52H34N4O4S2
Molecular Weight843.00 g/mol
Exact Mass842.20
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)cc2OC42CCCCC2)/C(=O)c2ccccc2/1
InChIInChI=1S/C52H34N4O4S2/c1-56-42(28-55)46-33-13-5-7-15-35(33)48(58)39(46)21-31-23-44-50(62-31)37-25-40-36(24-41(37)52(60-44)18-10-3-11-19-52)49-43(59-51(40)16-8-2-9-17-51)22-30(61-49)20-38-45(29(26-53)27-54)32-12-4-6-14-34(32)47(38)57/h4-7,12-15,20-25H,2-3,8-11,16-19H2/b38-20-,39-21-,46-42+
InChIKeyNDGFNJGMCPJNJQ-PNHKQOGISA-N
XLogP12.76
TPSA128.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.00
LogP ≤ 512.76
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 164759779?
The IUPAC name of CID 164759779 (CID 164759779) is not available.
What is the SMILES notation for CID 164759779?
The canonical SMILES for CID 164759779 is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)cc2OC42CCCCC2)/C(=O)c2ccccc2/1.
What is the InChIKey of CID 164759779?
The InChIKey is NDGFNJGMCPJNJQ-PNHKQOGISA-N. The full InChI is InChI=1S/C52H34N4O4S2/c1-56-42(28-55)46-33-13-5-7-15-35(33)48(58)39(46)21-31-23-44-50(62-31)37-25-40-36(24-41(37)52(60-44)18-10-3-11-19-52)49-43(59-51(40)16-8-2-9-17-51)22-30(61-49)20-38-45(29(26-53)27-54)32-12-4-6-14-34(32)47(38)57/h4-7,12-15,20-25H,2-3,8-11,16-19H2/b38-20-,39-21-,46-42+.
What are the key properties of CID 164759779?
CID 164759779 has a molecular weight of 843.00 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759779 is sourced from PubChem (CID 164759779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).