CID 175626737

C36H45BN4O4Si — CID 175626737

IUPAC—
SMILES[B]c1cc(C)cc2c1CCCCC2N1CCN(c2ccc(C(=O)O)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1
InChIInChI=1S/C36H45BN4O4Si/c1-25-19-31-29(32(37)20-25)7-5-6-8-33(31)40-15-13-39(14-16-40)27-9-10-30(36(42)43)34(22-27)45-28-21-26-11-12-41(35(26)38-23-28)24-44-17-18-46(2,3)4/h9-12,19-23,33H,5-8,13-18,24H2,1-4H3,(H,42,43)
InChIKeyUEGFODFEDJMFOK-UHFFFAOYSA-N
MW636.68 g/mol
LogP6.53
Rot. Bonds10

About CID 175626737

CID 175626737 (PubChem CID 175626737) has the molecular formula C36H45BN4O4Si and a molecular weight of 636.68 g/mol.

Molecular Properties

Compound NameCID 175626737
PubChem CID175626737
Molecular FormulaC36H45BN4O4Si
Molecular Weight636.68 g/mol
Exact Mass636.33
IUPAC Name—
SMILES[B]c1cc(C)cc2c1CCCCC2N1CCN(c2ccc(C(=O)O)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1
InChIInChI=1S/C36H45BN4O4Si/c1-25-19-31-29(32(37)20-25)7-5-6-8-33(31)40-15-13-39(14-16-40)27-9-10-30(36(42)43)34(22-27)45-28-21-26-11-12-41(35(26)38-23-28)24-44-17-18-46(2,3)4/h9-12,19-23,33H,5-8,13-18,24H2,1-4H3,(H,42,43)
InChIKeyUEGFODFEDJMFOK-UHFFFAOYSA-N
XLogP6.53
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 175626737?
The IUPAC name of CID 175626737 (CID 175626737) is not available.
What is the SMILES notation for CID 175626737?
The canonical SMILES for CID 175626737 is [B]c1cc(C)cc2c1CCCCC2N1CCN(c2ccc(C(=O)O)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1.
What is the InChIKey of CID 175626737?
The InChIKey is UEGFODFEDJMFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BN4O4Si/c1-25-19-31-29(32(37)20-25)7-5-6-8-33(31)40-15-13-39(14-16-40)27-9-10-30(36(42)43)34(22-27)45-28-21-26-11-12-41(35(26)38-23-28)24-44-17-18-46(2,3)4/h9-12,19-23,33H,5-8,13-18,24H2,1-4H3,(H,42,43).
What are the key properties of CID 175626737?
CID 175626737 has a molecular weight of 636.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175626737 is sourced from PubChem (CID 175626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).