CID 134902389

C31H58BN6Si2Yb — CID 134902389

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.[Yb+2]
InChIInChI=1S/C24H39BN6.C7H19Si2.Yb/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;+2
InChIKeyNXJCPOWVHUWPBH-UHFFFAOYSA-N
MW754.87 g/mol
LogP7.97
Rot. Bonds5

About CID 134902389

CID 134902389 (PubChem CID 134902389) has the molecular formula C31H58BN6Si2Yb and a molecular weight of 754.87 g/mol.

Molecular Properties

Compound NameCID 134902389
PubChem CID134902389
Molecular FormulaC31H58BN6Si2Yb
Molecular Weight754.87 g/mol
Exact Mass755.37
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.[Yb+2]
InChIInChI=1S/C24H39BN6.C7H19Si2.Yb/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;+2
InChIKeyNXJCPOWVHUWPBH-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 ≤ 500754.87
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 134902389?
The IUPAC name of CID 134902389 (CID 134902389) is not available.
What is the SMILES notation for CID 134902389?
The canonical SMILES for CID 134902389 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.[Yb+2].
What is the InChIKey of CID 134902389?
The InChIKey is NXJCPOWVHUWPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN6.C7H19Si2.Yb/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;+2.
What are the key properties of CID 134902389?
CID 134902389 has a molecular weight of 754.87 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 134902389 is sourced from PubChem (CID 134902389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).