CID 6395653

C66H96N6O24Sn6 — CID 6395653

IUPAC—
SMILESO.O.O.O.O.O.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1
InChIInChI=1S/6C7H7.6C4H7NO3.6H2O.6Sn/c6*1-7-5-3-2-4-6-7;6*6-4(7)3-5-1-2-8-3;;;;;;;;;;;;/h6*2-6H,1H2;6*4,6-7H,1-2H2;6*1H2;;;;;;
InChIKeyOVQZRBIPIIEZGW-UHFFFAOYSA-N
MW2069.78 g/mol
LogP-4.46
Rot. Bonds12

About CID 6395653

CID 6395653 (PubChem CID 6395653) has the molecular formula C66H96N6O24Sn6 and a molecular weight of 2069.78 g/mol.

Molecular Properties

Compound NameCID 6395653
PubChem CID6395653
Molecular FormulaC66H96N6O24Sn6
Molecular Weight2069.78 g/mol
Exact Mass2076.06
IUPAC Name—
SMILESO.O.O.O.O.O.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1
InChIInChI=1S/6C7H7.6C4H7NO3.6H2O.6Sn/c6*1-7-5-3-2-4-6-7;6*6-4(7)3-5-1-2-8-3;;;;;;;;;;;;/h6*2-6H,1H2;6*4,6-7H,1-2H2;6*1H2;;;;;;
InChIKeyOVQZRBIPIIEZGW-UHFFFAOYSA-N
XLogP-4.46
TPSA561.30 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.78
LogP ≤ 5-4.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6395653?
The IUPAC name of CID 6395653 (CID 6395653) is not available.
What is the SMILES notation for CID 6395653?
The canonical SMILES for CID 6395653 is O.O.O.O.O.O.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.OC(O)C1=NCCO1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.[Sn]Cc1ccccc1.
What is the InChIKey of CID 6395653?
The InChIKey is OVQZRBIPIIEZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H7.6C4H7NO3.6H2O.6Sn/c6*1-7-5-3-2-4-6-7;6*6-4(7)3-5-1-2-8-3;;;;;;;;;;;;/h6*2-6H,1H2;6*4,6-7H,1-2H2;6*1H2;;;;;;.
What are the key properties of CID 6395653?
CID 6395653 has a molecular weight of 2069.78 g/mol, XLogP of -4.46, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6395653 is sourced from PubChem (CID 6395653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).