CID 134902395

C31H58BN6Si2Sm-2 — CID 134902395

IUPAC—
SMILESC[Si](C)(C)[CH-][Si](C)(C)C.Cc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Sm]
InChIInChI=1S/C24H39BN6.C7H19Si2.Sm/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;1-8(2,3)7-9(4,5)6;/h13-15H,1-12H3;7H,1-6H3;/q2*-1;
InChIKeyJDQPRPFETXLAPC-UHFFFAOYSA-N
MW732.19 g/mol
LogP7.97
Rot. Bonds5

About CID 134902395

CID 134902395 (PubChem CID 134902395) has the molecular formula C31H58BN6Si2Sm-2 and a molecular weight of 732.19 g/mol.

Molecular Properties

Compound NameCID 134902395
PubChem CID134902395
Molecular FormulaC31H58BN6Si2Sm-2
Molecular Weight732.19 g/mol
Exact Mass733.36
IUPAC Name—
SMILESC[Si](C)(C)[CH-][Si](C)(C)C.Cc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Sm]
InChIInChI=1S/C24H39BN6.C7H19Si2.Sm/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;1-8(2,3)7-9(4,5)6;/h13-15H,1-12H3;7H,1-6H3;/q2*-1;
InChIKeyJDQPRPFETXLAPC-UHFFFAOYSA-N
XLogP7.97
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.19
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134902395?
The IUPAC name of CID 134902395 (CID 134902395) is not available.
What is the SMILES notation for CID 134902395?
The canonical SMILES for CID 134902395 is C[Si](C)(C)[CH-][Si](C)(C)C.Cc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[Sm].
What is the InChIKey of CID 134902395?
The InChIKey is JDQPRPFETXLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN6.C7H19Si2.Sm/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;1-8(2,3)7-9(4,5)6;/h13-15H,1-12H3;7H,1-6H3;/q2*-1;.
What are the key properties of CID 134902395?
CID 134902395 has a molecular weight of 732.19 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902395 is sourced from PubChem (CID 134902395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).