CID 156662383

C29H31BClF3N5O3Si — CID 156662383

IUPAC—
SMILESCC1(CO[Si](C)(C)C(C)(C)C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C29H31BClF3N5O3Si/c1-27(2,3)43(5,6)41-16-28(4)15-39(30-17-40)25-19(14-35)11-18(12-21(25)28)22-9-10-36-26(37-22)38-23-13-20(31)7-8-24(23)42-29(32,33)34/h7-13,17H,15-16H2,1-6H3,(H,36,37,38)
InChIKeyNFFADXCMFQAGTI-UHFFFAOYSA-N
MW628.94 g/mol
LogP7.22
Rot. Bonds9

About CID 156662383

CID 156662383 (PubChem CID 156662383) has the molecular formula C29H31BClF3N5O3Si and a molecular weight of 628.94 g/mol.

Molecular Properties

Compound NameCID 156662383
PubChem CID156662383
Molecular FormulaC29H31BClF3N5O3Si
Molecular Weight628.94 g/mol
Exact Mass628.19
IUPAC Name—
SMILESCC1(CO[Si](C)(C)C(C)(C)C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C29H31BClF3N5O3Si/c1-27(2,3)43(5,6)41-16-28(4)15-39(30-17-40)25-19(14-35)11-18(12-21(25)28)22-9-10-36-26(37-22)38-23-13-20(31)7-8-24(23)42-29(32,33)34/h7-13,17H,15-16H2,1-6H3,(H,36,37,38)
InChIKeyNFFADXCMFQAGTI-UHFFFAOYSA-N
XLogP7.22
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156662383?
The IUPAC name of CID 156662383 (CID 156662383) is not available.
What is the SMILES notation for CID 156662383?
The canonical SMILES for CID 156662383 is CC1(CO[Si](C)(C)C(C)(C)C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21.
What is the InChIKey of CID 156662383?
The InChIKey is NFFADXCMFQAGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BClF3N5O3Si/c1-27(2,3)43(5,6)41-16-28(4)15-39(30-17-40)25-19(14-35)11-18(12-21(25)28)22-9-10-36-26(37-22)38-23-13-20(31)7-8-24(23)42-29(32,33)34/h7-13,17H,15-16H2,1-6H3,(H,36,37,38).
What are the key properties of CID 156662383?
CID 156662383 has a molecular weight of 628.94 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662383 is sourced from PubChem (CID 156662383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).