CID 139198473

C48H180Co4Ge8N36S24 — CID 139198473

IUPAC—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.[Co+2].[Co+2].[Co+2].[Co+2].[NH3+]CCNCC[NH3+].[NH3+]CCNCC[NH3+].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/12C4H13N3.4Co.4Ge2S2.16H2S/c12*5-1-3-7-4-2-6;;;;;4*1-3-2-4-1;;;;;;;;;;;;;;;;/h12*7H,1-6H2;;;;;;;;;16*1H2/q;;;;;;;;;;;;4*+2;;;;;;;;;;;;;;;;;;;;/p-8
InChIKeyIBVMGVDZVAANIN-UHFFFAOYSA-F
MW2848.44 g/mol
LogP-26.62
Rot. Bonds48

About CID 139198473

CID 139198473 (PubChem CID 139198473) has the molecular formula C48H180Co4Ge8N36S24 and a molecular weight of 2848.44 g/mol.

Molecular Properties

Compound NameCID 139198473
PubChem CID139198473
Molecular FormulaC48H180Co4Ge8N36S24
Molecular Weight2848.44 g/mol
Exact Mass2855.95
IUPAC Name—
SMILESNCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.[Co+2].[Co+2].[Co+2].[Co+2].[NH3+]CCNCC[NH3+].[NH3+]CCNCC[NH3+].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/12C4H13N3.4Co.4Ge2S2.16H2S/c12*5-1-3-7-4-2-6;;;;;4*1-3-2-4-1;;;;;;;;;;;;;;;;/h12*7H,1-6H2;;;;;;;;;16*1H2/q;;;;;;;;;;;;4*+2;;;;;;;;;;;;;;;;;;;;/p-8
InChIKeyIBVMGVDZVAANIN-UHFFFAOYSA-F
XLogP-26.62
TPSA787.72 Ų
H-Bond Donors36
H-Bond Acceptors52
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002848.44
LogP ≤ 5-26.62
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1052

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 139198473?
The IUPAC name of CID 139198473 (CID 139198473) is not available.
What is the SMILES notation for CID 139198473?
The canonical SMILES for CID 139198473 is NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCCNCCN.NCC[NH2+]CC[NH3+].NCC[NH2+]CC[NH3+].S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.S1[Ge]S[Ge]1.[Co+2].[Co+2].[Co+2].[Co+2].[NH3+]CCNCC[NH3+].[NH3+]CCNCC[NH3+].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of CID 139198473?
The InChIKey is IBVMGVDZVAANIN-UHFFFAOYSA-F. The full InChI is InChI=1S/12C4H13N3.4Co.4Ge2S2.16H2S/c12*5-1-3-7-4-2-6;;;;;4*1-3-2-4-1;;;;;;;;;;;;;;;;/h12*7H,1-6H2;;;;;;;;;16*1H2/q;;;;;;;;;;;;4*+2;;;;;;;;;;;;;;;;;;;;/p-8.
What are the key properties of CID 139198473?
CID 139198473 has a molecular weight of 2848.44 g/mol, XLogP of -26.62, 48 rotatable bonds, 36 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139198473 is sourced from PubChem (CID 139198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).