CID 161292022

C36H33BN2Si — CID 161292022

IUPAC—
SMILESCc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2Si.C13H11B/c1-19-12-14-22(15-13-19)26-23(25-17-16-24-18-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,26H2,1H3;1-10,13H
InChIKeyBWBUEROSHOEZQF-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.38
Rot. Bonds7

About CID 161292022

CID 161292022 (PubChem CID 161292022) has the molecular formula C36H33BN2Si and a molecular weight of 532.57 g/mol.

Molecular Properties

Compound NameCID 161292022
PubChem CID161292022
Molecular FormulaC36H33BN2Si
Molecular Weight532.57 g/mol
Exact Mass532.25
IUPAC Name—
SMILESCc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2Si.C13H11B/c1-19-12-14-22(15-13-19)26-23(25-17-16-24-18-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,26H2,1H3;1-10,13H
InChIKeyBWBUEROSHOEZQF-UHFFFAOYSA-N
XLogP6.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 161292022?
The IUPAC name of CID 161292022 (CID 161292022) is not available.
What is the SMILES notation for CID 161292022?
The canonical SMILES for CID 161292022 is Cc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 161292022?
The InChIKey is BWBUEROSHOEZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2Si.C13H11B/c1-19-12-14-22(15-13-19)26-23(25-17-16-24-18-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,26H2,1H3;1-10,13H.
What are the key properties of CID 161292022?
CID 161292022 has a molecular weight of 532.57 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161292022 is sourced from PubChem (CID 161292022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).