CID 178071009

C29H49BNO5Si — CID 178071009

IUPAC—
SMILESCC[Si](CC)C(C)c1ccc(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H49BNO5Si/c1-13-37(14-2)20(3)23-16-15-21(18-24(23)30-35-27(7,8)28(9,10)36-30)17-22-19-33-29(11,12)31(22)25(32)34-26(4,5)6/h15-16,18,20,22H,13-14,17,19H2,1-12H3/t20?,22-/m1/s1
InChIKeyUJTYIRNKIZYVAE-LWMIZPGFSA-N
MW530.61 g/mol
LogP6.08
Rot. Bonds7

About CID 178071009

CID 178071009 (PubChem CID 178071009) has the molecular formula C29H49BNO5Si and a molecular weight of 530.61 g/mol.

Molecular Properties

Compound NameCID 178071009
PubChem CID178071009
Molecular FormulaC29H49BNO5Si
Molecular Weight530.61 g/mol
Exact Mass530.35
IUPAC Name—
SMILESCC[Si](CC)C(C)c1ccc(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H49BNO5Si/c1-13-37(14-2)20(3)23-16-15-21(18-24(23)30-35-27(7,8)28(9,10)36-30)17-22-19-33-29(11,12)31(22)25(32)34-26(4,5)6/h15-16,18,20,22H,13-14,17,19H2,1-12H3/t20?,22-/m1/s1
InChIKeyUJTYIRNKIZYVAE-LWMIZPGFSA-N
XLogP6.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 178071009?
The IUPAC name of CID 178071009 (CID 178071009) is not available.
What is the SMILES notation for CID 178071009?
The canonical SMILES for CID 178071009 is CC[Si](CC)C(C)c1ccc(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 178071009?
The InChIKey is UJTYIRNKIZYVAE-LWMIZPGFSA-N. The full InChI is InChI=1S/C29H49BNO5Si/c1-13-37(14-2)20(3)23-16-15-21(18-24(23)30-35-27(7,8)28(9,10)36-30)17-22-19-33-29(11,12)31(22)25(32)34-26(4,5)6/h15-16,18,20,22H,13-14,17,19H2,1-12H3/t20?,22-/m1/s1.
What are the key properties of CID 178071009?
CID 178071009 has a molecular weight of 530.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178071009 is sourced from PubChem (CID 178071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).