CID 139198474

C12H45CoGe2N9S6 — CID 139198474

IUPAC—
SMILESNCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.[Co+2].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/3C4H13N3.Co.Ge2S2.4H2S/c3*5-1-3-7-4-2-6;;1-3-2-4-1;;;;/h3*7H,1-6H2;;;4*1H2/q;;;+2;;;;;/p-2
InChIKeyKBDFKRUGSPVZOO-UHFFFAOYSA-L
MW712.11 g/mol
LogP-6.81
Rot. Bonds12

About CID 139198474

CID 139198474 (PubChem CID 139198474) has the molecular formula C12H45CoGe2N9S6 and a molecular weight of 712.11 g/mol.

Molecular Properties

Compound NameCID 139198474
PubChem CID139198474
Molecular FormulaC12H45CoGe2N9S6
Molecular Weight712.11 g/mol
Exact Mass713.99
IUPAC Name—
SMILESNCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.[Co+2].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/3C4H13N3.Co.Ge2S2.4H2S/c3*5-1-3-7-4-2-6;;1-3-2-4-1;;;;/h3*7H,1-6H2;;;4*1H2/q;;;+2;;;;;/p-2
InChIKeyKBDFKRUGSPVZOO-UHFFFAOYSA-L
XLogP-6.81
TPSA198.41 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.11
LogP ≤ 5-6.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139198474?
The IUPAC name of CID 139198474 (CID 139198474) is not available.
What is the SMILES notation for CID 139198474?
The canonical SMILES for CID 139198474 is NCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.[Co+2].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of CID 139198474?
The InChIKey is KBDFKRUGSPVZOO-UHFFFAOYSA-L. The full InChI is InChI=1S/3C4H13N3.Co.Ge2S2.4H2S/c3*5-1-3-7-4-2-6;;1-3-2-4-1;;;;/h3*7H,1-6H2;;;4*1H2/q;;;+2;;;;;/p-2.
What are the key properties of CID 139198474?
CID 139198474 has a molecular weight of 712.11 g/mol, XLogP of -6.81, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139198474 is sourced from PubChem (CID 139198474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).