CID 153281585

C31H43BN7O3Si — CID 153281585

IUPAC—
SMILESCC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CCO)n1
InChIInChI=1S/C31H43BN7O3Si/c1-29(2,3)25-16-26(39(37-25)12-13-40)36-28-34-11-10-24(35-28)21-14-22(17-33)27-23(15-21)31(7,18-38(27)32-20-41)19-42-43(8,9)30(4,5)6/h10-11,14-16,20,40H,12-13,18-19H2,1-9H3,(H,34,35,36)
InChIKeyNUVNUTODIOSQON-UHFFFAOYSA-N
MW600.63 g/mol
LogP5.15
Rot. Bonds10

About CID 153281585

CID 153281585 (PubChem CID 153281585) has the molecular formula C31H43BN7O3Si and a molecular weight of 600.63 g/mol.

Molecular Properties

Compound NameCID 153281585
PubChem CID153281585
Molecular FormulaC31H43BN7O3Si
Molecular Weight600.63 g/mol
Exact Mass600.33
IUPAC Name—
SMILESCC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CCO)n1
InChIInChI=1S/C31H43BN7O3Si/c1-29(2,3)25-16-26(39(37-25)12-13-40)36-28-34-11-10-24(35-28)21-14-22(17-33)27-23(15-21)31(7,18-38(27)32-20-41)19-42-43(8,9)30(4,5)6/h10-11,14-16,20,40H,12-13,18-19H2,1-9H3,(H,34,35,36)
InChIKeyNUVNUTODIOSQON-UHFFFAOYSA-N
XLogP5.15
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153281585?
The IUPAC name of CID 153281585 (CID 153281585) is not available.
What is the SMILES notation for CID 153281585?
The canonical SMILES for CID 153281585 is CC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)n(CCO)n1.
What is the InChIKey of CID 153281585?
The InChIKey is NUVNUTODIOSQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BN7O3Si/c1-29(2,3)25-16-26(39(37-25)12-13-40)36-28-34-11-10-24(35-28)21-14-22(17-33)27-23(15-21)31(7,18-38(27)32-20-41)19-42-43(8,9)30(4,5)6/h10-11,14-16,20,40H,12-13,18-19H2,1-9H3,(H,34,35,36).
What are the key properties of CID 153281585?
CID 153281585 has a molecular weight of 600.63 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281585 is sourced from PubChem (CID 153281585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).