CID 102094492

C48H94Se4Si6Sn — CID 102094492

IUPAC—
SMILESCCC(CC)c1[c]c(C(CC)CC)cc(C(CC)CC)c1.C[Si](C)(C)C(c1[c]c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)c1)[Si](C)(C)C.[Se-][Se][Se][Se-].[Sn+2]
InChIInChI=1S/C27H59Si6.C21H35.H2Se4.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-7-16(8-2)19-13-20(17(9-3)10-4)15-21(14-19)18(11-5)12-6;1-3-4-2;/h19-20,25-27H,1-18H3;13-14,16-18H,7-12H2,1-6H3;1-2H;/q;;;+2/p-2
InChIKeyKMXSHBUNJQCYDB-UHFFFAOYSA-L
MW1274.35 g/mol
LogP15.30
Rot. Bonds19

About CID 102094492

CID 102094492 (PubChem CID 102094492) has the molecular formula C48H94Se4Si6Sn and a molecular weight of 1274.35 g/mol.

Molecular Properties

Compound NameCID 102094492
PubChem CID102094492
Molecular FormulaC48H94Se4Si6Sn
Molecular Weight1274.35 g/mol
Exact Mass1278.17
IUPAC Name—
SMILESCCC(CC)c1[c]c(C(CC)CC)cc(C(CC)CC)c1.C[Si](C)(C)C(c1[c]c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)c1)[Si](C)(C)C.[Se-][Se][Se][Se-].[Sn+2]
InChIInChI=1S/C27H59Si6.C21H35.H2Se4.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-7-16(8-2)19-13-20(17(9-3)10-4)15-21(14-19)18(11-5)12-6;1-3-4-2;/h19-20,25-27H,1-18H3;13-14,16-18H,7-12H2,1-6H3;1-2H;/q;;;+2/p-2
InChIKeyKMXSHBUNJQCYDB-UHFFFAOYSA-L
XLogP15.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.35
LogP ≤ 515.30
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 102094492?
The IUPAC name of CID 102094492 (CID 102094492) is not available.
What is the SMILES notation for CID 102094492?
The canonical SMILES for CID 102094492 is CCC(CC)c1[c]c(C(CC)CC)cc(C(CC)CC)c1.C[Si](C)(C)C(c1[c]c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)c1)[Si](C)(C)C.[Se-][Se][Se][Se-].[Sn+2].
What is the InChIKey of CID 102094492?
The InChIKey is KMXSHBUNJQCYDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H59Si6.C21H35.H2Se4.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-7-16(8-2)19-13-20(17(9-3)10-4)15-21(14-19)18(11-5)12-6;1-3-4-2;/h19-20,25-27H,1-18H3;13-14,16-18H,7-12H2,1-6H3;1-2H;/q;;;+2/p-2.
What are the key properties of CID 102094492?
CID 102094492 has a molecular weight of 1274.35 g/mol, XLogP of 15.30, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102094492 is sourced from PubChem (CID 102094492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).