CID 158529817

C62H101N15O3S3V12-12 — CID 158529817

IUPAC—
SMILESCc1cc[nH]c1.Cc1ccn[nH]1.Cc1ccoc1.Cc1ccon1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cnc[nH]1.Cc1cocn1.Cc1cscn1.Cc1nn[c-]s1.Cn1cccc1.Cn1cccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/2C5H7N.C5H6O.C5H6S.4C4H6N2.2C4H5NO.C4H5NS.C3H3N2S.11CH3.12V/c1-5-2-3-6-4-5;1-6-4-2-3-5-6;2*1-5-2-3-6-4-5;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-3-5-4-2-6-3;;;;;;;;;;;;;;;;;;;;;;;/h2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;1H3;11*1H3;;;;;;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;;;;
InChIKeyXWYNKBLYLLYXOB-UHFFFAOYSA-N
MW1812.12 g/mol
LogP17.55
Rot. Bonds

About CID 158529817

CID 158529817 (PubChem CID 158529817) has the molecular formula C62H101N15O3S3V12-12 and a molecular weight of 1812.12 g/mol.

Molecular Properties

Compound NameCID 158529817
PubChem CID158529817
Molecular FormulaC62H101N15O3S3V12-12
Molecular Weight1812.12 g/mol
Exact Mass1811.07
IUPAC Name—
SMILESCc1cc[nH]c1.Cc1ccn[nH]1.Cc1ccoc1.Cc1ccon1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cnc[nH]1.Cc1cocn1.Cc1cscn1.Cc1nn[c-]s1.Cn1cccc1.Cn1cccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/2C5H7N.C5H6O.C5H6S.4C4H6N2.2C4H5NO.C4H5NS.C3H3N2S.11CH3.12V/c1-5-2-3-6-4-5;1-6-4-2-3-5-6;2*1-5-2-3-6-4-5;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-3-5-4-2-6-3;;;;;;;;;;;;;;;;;;;;;;;/h2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;1H3;11*1H3;;;;;;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;;;;
InChIKeyXWYNKBLYLLYXOB-UHFFFAOYSA-N
XLogP17.55
TPSA228.45 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.12
LogP ≤ 517.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze CID 158529817 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 158529817?
The IUPAC name of CID 158529817 (CID 158529817) is not available.
What is the SMILES notation for CID 158529817?
The canonical SMILES for CID 158529817 is Cc1cc[nH]c1.Cc1ccn[nH]1.Cc1ccoc1.Cc1ccon1.Cc1ccsc1.Cc1cn[nH]c1.Cc1cnc[nH]1.Cc1cocn1.Cc1cscn1.Cc1nn[c-]s1.Cn1cccc1.Cn1cccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of CID 158529817?
The InChIKey is XWYNKBLYLLYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N.C5H6O.C5H6S.4C4H6N2.2C4H5NO.C4H5NS.C3H3N2S.11CH3.12V/c1-5-2-3-6-4-5;1-6-4-2-3-5-6;2*1-5-2-3-6-4-5;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-3-6-5-4;1-4-2-6-3-5-4;1-3-5-4-2-6-3;;;;;;;;;;;;;;;;;;;;;;;/h2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;1H3;11*1H3;;;;;;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;;;;.
What are the key properties of CID 158529817?
CID 158529817 has a molecular weight of 1812.12 g/mol, XLogP of 17.55, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158529817 is sourced from PubChem (CID 158529817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).