CID 102196690

C33H45Cl2Sb-2 — CID 102196690

IUPAC—
SMILESCC(C)(C)c1cc([C]2C=CC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Sb]
InChIInChI=1S/C33H45.2ClH.Sb/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-13-14-23(15-22)25-18-28(32(7,8)9)21-29(19-25)33(10,11)12;;;/h13-21H,1-12H3;2*1H;/p-2
InChIKeyNSGIFYCPEBLVKT-UHFFFAOYSA-L
MW634.39 g/mol
LogP3.08
Rot. Bonds2

About CID 102196690

CID 102196690 (PubChem CID 102196690) has the molecular formula C33H45Cl2Sb-2 and a molecular weight of 634.39 g/mol.

Molecular Properties

Compound NameCID 102196690
PubChem CID102196690
Molecular FormulaC33H45Cl2Sb-2
Molecular Weight634.39 g/mol
Exact Mass632.19
IUPAC Name—
SMILESCC(C)(C)c1cc([C]2C=CC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Sb]
InChIInChI=1S/C33H45.2ClH.Sb/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-13-14-23(15-22)25-18-28(32(7,8)9)21-29(19-25)33(10,11)12;;;/h13-21H,1-12H3;2*1H;/p-2
InChIKeyNSGIFYCPEBLVKT-UHFFFAOYSA-L
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102196690?
The IUPAC name of CID 102196690 (CID 102196690) is not available.
What is the SMILES notation for CID 102196690?
The canonical SMILES for CID 102196690 is CC(C)(C)c1cc([C]2C=CC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C2)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Sb].
What is the InChIKey of CID 102196690?
The InChIKey is NSGIFYCPEBLVKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H45.2ClH.Sb/c1-30(2,3)26-16-24(17-27(20-26)31(4,5)6)22-13-14-23(15-22)25-18-28(32(7,8)9)21-29(19-25)33(10,11)12;;;/h13-21H,1-12H3;2*1H;/p-2.
What are the key properties of CID 102196690?
CID 102196690 has a molecular weight of 634.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102196690 is sourced from PubChem (CID 102196690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).