CID 139061582

C30H38N6O8S4Zn — CID 139061582

IUPAC—
SMILESCN(C)C=O.CN(C)C=O.Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=S(=O)([O-])SSS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C12H12N2.2C3H7NO.H2O6S4.Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3-5;1-9(2,3)7-8-10(4,5)6;/h2*3-8H,1-2H3;2*3H,1-2H3;(H,1,2,3)(H,4,5,6);/q;;;;;+2/p-2
InChIKeyWCWBQYXUXUQSMW-UHFFFAOYSA-L
MW804.33 g/mol
LogP4.22
Rot. Bonds7

About CID 139061582

CID 139061582 (PubChem CID 139061582) has the molecular formula C30H38N6O8S4Zn and a molecular weight of 804.33 g/mol.

Molecular Properties

Compound NameCID 139061582
PubChem CID139061582
Molecular FormulaC30H38N6O8S4Zn
Molecular Weight804.33 g/mol
Exact Mass802.09
IUPAC Name—
SMILESCN(C)C=O.CN(C)C=O.Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=S(=O)([O-])SSS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C12H12N2.2C3H7NO.H2O6S4.Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3-5;1-9(2,3)7-8-10(4,5)6;/h2*3-8H,1-2H3;2*3H,1-2H3;(H,1,2,3)(H,4,5,6);/q;;;;;+2/p-2
InChIKeyWCWBQYXUXUQSMW-UHFFFAOYSA-L
XLogP4.22
TPSA206.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(4-methyl-2-pyridinyl)pyridine;oxovanadium
CID 139924983
copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
CID 154828609
N-methyl-N-(4-methyl-2-pyridinyl)formamide
CID 174772600
dichlororuthenium;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 11261228
sodium 4-methylpyridine-2-sulfonate
CID 23692143
4-methyl-2-(1-methylpyrazol-3-yl)pyridine
CID 130225331
N,N-dimethylformamide;1,3-xylene
CID 175545564
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
silver bis(4-methyl-2-phenylpyridine)
CID 140722040
4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145

Frequently Asked Questions

What is the IUPAC name of CID 139061582?
The IUPAC name of CID 139061582 (CID 139061582) is not available.
What is the SMILES notation for CID 139061582?
The canonical SMILES for CID 139061582 is CN(C)C=O.CN(C)C=O.Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=S(=O)([O-])SSS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of CID 139061582?
The InChIKey is WCWBQYXUXUQSMW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H12N2.2C3H7NO.H2O6S4.Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3-5;1-9(2,3)7-8-10(4,5)6;/h2*3-8H,1-2H3;2*3H,1-2H3;(H,1,2,3)(H,4,5,6);/q;;;;;+2/p-2.
What are the key properties of CID 139061582?
CID 139061582 has a molecular weight of 804.33 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139061582 is sourced from PubChem (CID 139061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).