CID 164759030

C38H30N4O2S2 — CID 164759030

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(C=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C38H30N4O2S2/c1-42-26(22-41)17-28-19-34-36(46-28)30-14-25-15-31-29(13-24(25)16-32(30)38(44-34)10-6-3-7-11-38)35-33(43-37(31)8-4-2-5-9-37)18-27(45-35)12-23(20-39)21-40/h12-19,24-25H,2-11H2/b26-17+
InChIKeyWXBDVSVEIWZXSH-YZSQISJMSA-N
MW638.82 g/mol
LogP9.79
Rot. Bonds2

About CID 164759030

CID 164759030 (PubChem CID 164759030) has the molecular formula C38H30N4O2S2 and a molecular weight of 638.82 g/mol.

Molecular Properties

Compound NameCID 164759030
PubChem CID164759030
Molecular FormulaC38H30N4O2S2
Molecular Weight638.82 g/mol
Exact Mass638.18
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(C=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C38H30N4O2S2/c1-42-26(22-41)17-28-19-34-36(46-28)30-14-25-15-31-29(13-24(25)16-32(30)38(44-34)10-6-3-7-11-38)35-33(43-37(31)8-4-2-5-9-37)18-27(45-35)12-23(20-39)21-40/h12-19,24-25H,2-11H2/b26-17+
InChIKeyWXBDVSVEIWZXSH-YZSQISJMSA-N
XLogP9.79
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164759030?
The IUPAC name of CID 164759030 (CID 164759030) is not available.
What is the SMILES notation for CID 164759030?
The canonical SMILES for CID 164759030 is [C-]#[N+]/C(C#N)=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(C=C(C#N)C#N)cc1OC41CCCCC1.
What is the InChIKey of CID 164759030?
The InChIKey is WXBDVSVEIWZXSH-YZSQISJMSA-N. The full InChI is InChI=1S/C38H30N4O2S2/c1-42-26(22-41)17-28-19-34-36(46-28)30-14-25-15-31-29(13-24(25)16-32(30)38(44-34)10-6-3-7-11-38)35-33(43-37(31)8-4-2-5-9-37)18-27(45-35)12-23(20-39)21-40/h12-19,24-25H,2-11H2/b26-17+.
What are the key properties of CID 164759030?
CID 164759030 has a molecular weight of 638.82 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759030 is sourced from PubChem (CID 164759030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).