CID 89210396

C32H46BN3O4Si — CID 89210396

IUPAC—
SMILES[B]c1cc(C(C)OCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2ncn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C32H46BN3O4Si/c1-24(27-19-26(33)20-28-29(27)34-22-36(28)23-38-17-18-41(5,6)7)39-21-32(25-11-9-8-10-12-25)13-15-35(16-14-32)30(37)40-31(2,3)4/h8-12,19-20,22,24H,13-18,21,23H2,1-7H3
InChIKeyFTNMGBPWXRUXFO-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.19
Rot. Bonds10

About CID 89210396

CID 89210396 (PubChem CID 89210396) has the molecular formula C32H46BN3O4Si and a molecular weight of 575.64 g/mol.

Molecular Properties

Compound NameCID 89210396
PubChem CID89210396
Molecular FormulaC32H46BN3O4Si
Molecular Weight575.64 g/mol
Exact Mass575.34
IUPAC Name—
SMILES[B]c1cc(C(C)OCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2ncn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C32H46BN3O4Si/c1-24(27-19-26(33)20-28-29(27)34-22-36(28)23-38-17-18-41(5,6)7)39-21-32(25-11-9-8-10-12-25)13-15-35(16-14-32)30(37)40-31(2,3)4/h8-12,19-20,22,24H,13-18,21,23H2,1-7H3
InChIKeyFTNMGBPWXRUXFO-UHFFFAOYSA-N
XLogP6.19
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89210396?
The IUPAC name of CID 89210396 (CID 89210396) is not available.
What is the SMILES notation for CID 89210396?
The canonical SMILES for CID 89210396 is [B]c1cc(C(C)OCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c2ncn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of CID 89210396?
The InChIKey is FTNMGBPWXRUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BN3O4Si/c1-24(27-19-26(33)20-28-29(27)34-22-36(28)23-38-17-18-41(5,6)7)39-21-32(25-11-9-8-10-12-25)13-15-35(16-14-32)30(37)40-31(2,3)4/h8-12,19-20,22,24H,13-18,21,23H2,1-7H3.
What are the key properties of CID 89210396?
CID 89210396 has a molecular weight of 575.64 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210396 is sourced from PubChem (CID 89210396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).