CID 135046651

C27H49Si3Sm- — CID 135046651

IUPAC—
SMILESC[C]1[C](C)[C](C)[C]([Si](C)(C)[C]2[C](C)[C](C)[C](C)[C]2C)[C]1C.C[Si](C)(C)[CH-][Si](C)(C)C.[Sm]
InChIInChI=1S/C20H30Si.C7H19Si2.Sm/c1-11-12(2)16(6)19(15(11)5)21(9,10)20-17(7)13(3)14(4)18(20)8;1-8(2,3)7-9(4,5)6;/h1-10H3;7H,1-6H3;/q;-1;
InChIKeyBACJLZHIHIEOBT-UHFFFAOYSA-N
MW608.31 g/mol
LogP8.65
Rot. Bonds4

About CID 135046651

CID 135046651 (PubChem CID 135046651) has the molecular formula C27H49Si3Sm- and a molecular weight of 608.31 g/mol.

Molecular Properties

Compound NameCID 135046651
PubChem CID135046651
Molecular FormulaC27H49Si3Sm-
Molecular Weight608.31 g/mol
Exact Mass609.23
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C]([Si](C)(C)[C]2[C](C)[C](C)[C](C)[C]2C)[C]1C.C[Si](C)(C)[CH-][Si](C)(C)C.[Sm]
InChIInChI=1S/C20H30Si.C7H19Si2.Sm/c1-11-12(2)16(6)19(15(11)5)21(9,10)20-17(7)13(3)14(4)18(20)8;1-8(2,3)7-9(4,5)6;/h1-10H3;7H,1-6H3;/q;-1;
InChIKeyBACJLZHIHIEOBT-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.31
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135046651?
The IUPAC name of CID 135046651 (CID 135046651) is not available.
What is the SMILES notation for CID 135046651?
The canonical SMILES for CID 135046651 is C[C]1[C](C)[C](C)[C]([Si](C)(C)[C]2[C](C)[C](C)[C](C)[C]2C)[C]1C.C[Si](C)(C)[CH-][Si](C)(C)C.[Sm].
What is the InChIKey of CID 135046651?
The InChIKey is BACJLZHIHIEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Si.C7H19Si2.Sm/c1-11-12(2)16(6)19(15(11)5)21(9,10)20-17(7)13(3)14(4)18(20)8;1-8(2,3)7-9(4,5)6;/h1-10H3;7H,1-6H3;/q;-1;.
What are the key properties of CID 135046651?
CID 135046651 has a molecular weight of 608.31 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046651 is sourced from PubChem (CID 135046651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).