CID 164759069

C46H34N4O2S4 — CID 164759069

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(/C=C(\C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC32CCCCC2)s1
InChIInChI=1S/C46H34N4O2S4/c1-49-29(25-47)21-31-9-11-39(53-31)41-23-35-43(55-41)33-17-27-20-38-34(18-28(27)19-37(33)51-45(35)13-5-3-6-14-45)44-36(46(52-38)15-7-4-8-16-46)24-42(56-44)40-12-10-32(54-40)22-30(26-48)50-2/h9-12,17-24,27-28H,3-8,13-16H2/b29-21-,30-22+
InChIKeyPFZUODARFBDZNA-DWVPNOFWSA-N
MW803.07 g/mol
LogP13.71
Rot. Bonds4

About CID 164759069

CID 164759069 (PubChem CID 164759069) has the molecular formula C46H34N4O2S4 and a molecular weight of 803.07 g/mol.

Molecular Properties

Compound NameCID 164759069
PubChem CID164759069
Molecular FormulaC46H34N4O2S4
Molecular Weight803.07 g/mol
Exact Mass802.16
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(/C=C(\C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC32CCCCC2)s1
InChIInChI=1S/C46H34N4O2S4/c1-49-29(25-47)21-31-9-11-39(53-31)41-23-35-43(55-41)33-17-27-20-38-34(18-28(27)19-37(33)51-45(35)13-5-3-6-14-45)44-36(46(52-38)15-7-4-8-16-46)24-42(56-44)40-12-10-32(54-40)22-30(26-48)50-2/h9-12,17-24,27-28H,3-8,13-16H2/b29-21-,30-22+
InChIKeyPFZUODARFBDZNA-DWVPNOFWSA-N
XLogP13.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 164759069 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 164759069?
The IUPAC name of CID 164759069 (CID 164759069) is not available.
What is the SMILES notation for CID 164759069?
The canonical SMILES for CID 164759069 is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(/C=C(\C#N)[N+]#[C-])s7)sc6C5=CC4C=C2OC32CCCCC2)s1.
What is the InChIKey of CID 164759069?
The InChIKey is PFZUODARFBDZNA-DWVPNOFWSA-N. The full InChI is InChI=1S/C46H34N4O2S4/c1-49-29(25-47)21-31-9-11-39(53-31)41-23-35-43(55-41)33-17-27-20-38-34(18-28(27)19-37(33)51-45(35)13-5-3-6-14-45)44-36(46(52-38)15-7-4-8-16-46)24-42(56-44)40-12-10-32(54-40)22-30(26-48)50-2/h9-12,17-24,27-28H,3-8,13-16H2/b29-21-,30-22+.
What are the key properties of CID 164759069?
CID 164759069 has a molecular weight of 803.07 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759069 is sourced from PubChem (CID 164759069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).