CID 164758893

C48H38N4O4S4 — CID 164758893

IUPAC—
SMILES[C-]#[N+]C(=Cc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1)[N+]#[C-]
InChIInChI=1S/C48H38N4O4S4/c1-51-42(52-2)22-31-21-37(54-4)46(58-31)41-24-39-44(60-41)33-17-29-18-34-32(16-28(29)19-35(33)48(56-39)13-9-6-10-14-48)43-38(55-47(34)11-7-5-8-12-47)23-40(59-43)45-36(53-3)20-30(57-45)15-27(25-49)26-50/h15-24,28-29H,5-14H2,3-4H3
InChIKeySRISTPWKGIJVPK-UHFFFAOYSA-N
MW863.12 g/mol
LogP13.62
Rot. Bonds6

About CID 164758893

CID 164758893 (PubChem CID 164758893) has the molecular formula C48H38N4O4S4 and a molecular weight of 863.12 g/mol.

Molecular Properties

Compound NameCID 164758893
PubChem CID164758893
Molecular FormulaC48H38N4O4S4
Molecular Weight863.12 g/mol
Exact Mass862.18
IUPAC Name—
SMILES[C-]#[N+]C(=Cc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1)[N+]#[C-]
InChIInChI=1S/C48H38N4O4S4/c1-51-42(52-2)22-31-21-37(54-4)46(58-31)41-24-39-44(60-41)33-17-29-18-34-32(16-28(29)19-35(33)48(56-39)13-9-6-10-14-48)43-38(55-47(34)11-7-5-8-12-47)23-40(59-43)45-36(53-3)20-30(57-45)15-27(25-49)26-50/h15-24,28-29H,5-14H2,3-4H3
InChIKeySRISTPWKGIJVPK-UHFFFAOYSA-N
XLogP13.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.12
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 164758893 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 164758893?
The IUPAC name of CID 164758893 (CID 164758893) is not available.
What is the SMILES notation for CID 164758893?
The canonical SMILES for CID 164758893 is [C-]#[N+]C(=Cc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1)[N+]#[C-].
What is the InChIKey of CID 164758893?
The InChIKey is SRISTPWKGIJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O4S4/c1-51-42(52-2)22-31-21-37(54-4)46(58-31)41-24-39-44(60-41)33-17-29-18-34-32(16-28(29)19-35(33)48(56-39)13-9-6-10-14-48)43-38(55-47(34)11-7-5-8-12-47)23-40(59-43)45-36(53-3)20-30(57-45)15-27(25-49)26-50/h15-24,28-29H,5-14H2,3-4H3.
What are the key properties of CID 164758893?
CID 164758893 has a molecular weight of 863.12 g/mol, XLogP of 13.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758893 is sourced from PubChem (CID 164758893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).