CID 164759196

C44H38N4O2S2 — CID 164759196

IUPAC—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C2(CCCCC2)O4)CCC1
InChIInChI=1S/C44H38N4O2S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-35-41(51-39)33-20-38-34(19-37(33)49-43(35)13-3-1-4-14-43)42-36(44(50-38)15-5-2-6-16-44)22-40(52-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2
InChIKeyKQFAQNRTNQNSKE-UHFFFAOYSA-N
MW718.95 g/mol
LogP12.07
Rot. Bonds2

About CID 164759196

CID 164759196 (PubChem CID 164759196) has the molecular formula C44H38N4O2S2 and a molecular weight of 718.95 g/mol.

Molecular Properties

Compound NameCID 164759196
PubChem CID164759196
Molecular FormulaC44H38N4O2S2
Molecular Weight718.95 g/mol
Exact Mass718.24
IUPAC Name—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C2(CCCCC2)O4)CCC1
InChIInChI=1S/C44H38N4O2S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-35-41(51-39)33-20-38-34(19-37(33)49-43(35)13-3-1-4-14-43)42-36(44(50-38)15-5-2-6-16-44)22-40(52-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2
InChIKeyKQFAQNRTNQNSKE-UHFFFAOYSA-N
XLogP12.07
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze CID 164759196 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 164759196?
The IUPAC name of CID 164759196 (CID 164759196) is not available.
What is the SMILES notation for CID 164759196?
The canonical SMILES for CID 164759196 is N#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C2(CCCCC2)O4)CCC1.
What is the InChIKey of CID 164759196?
The InChIKey is KQFAQNRTNQNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O2S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-35-41(51-39)33-20-38-34(19-37(33)49-43(35)13-3-1-4-14-43)42-36(44(50-38)15-5-2-6-16-44)22-40(52-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2.
What are the key properties of CID 164759196?
CID 164759196 has a molecular weight of 718.95 g/mol, XLogP of 12.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759196 is sourced from PubChem (CID 164759196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).