CID 149365579

C30H41BN7O2Si — CID 149365579

IUPAC—
SMILESCn1nc(C(C)(C)C)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1
InChIInChI=1S/C30H41BN7O2Si/c1-28(2,3)24-15-25(37(8)36-24)35-27-33-12-11-23(34-27)20-13-21(16-32)26-22(14-20)30(7,17-38(26)31-19-39)18-40-41(9,10)29(4,5)6/h11-15,19H,17-18H2,1-10H3,(H,33,34,35)
InChIKeyLBJIEKQIQIAVNO-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.70
Rot. Bonds8

About CID 149365579

CID 149365579 (PubChem CID 149365579) has the molecular formula C30H41BN7O2Si and a molecular weight of 570.60 g/mol.

Molecular Properties

Compound NameCID 149365579
PubChem CID149365579
Molecular FormulaC30H41BN7O2Si
Molecular Weight570.60 g/mol
Exact Mass570.32
IUPAC Name—
SMILESCn1nc(C(C)(C)C)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1
InChIInChI=1S/C30H41BN7O2Si/c1-28(2,3)24-15-25(37(8)36-24)35-27-33-12-11-23(34-27)20-13-21(16-32)26-22(14-20)30(7,17-38(26)31-19-39)18-40-41(9,10)29(4,5)6/h11-15,19H,17-18H2,1-10H3,(H,33,34,35)
InChIKeyLBJIEKQIQIAVNO-UHFFFAOYSA-N
XLogP5.70
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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CID 153281618
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CID 153281710
CID 153281710
CID 156662383
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CID 153471904
CID 153471904
CID 153471855
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CID 153281637
CID 153281637
CID 156662230
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CID 153471927

Frequently Asked Questions

What is the IUPAC name of CID 149365579?
The IUPAC name of CID 149365579 (CID 149365579) is not available.
What is the SMILES notation for CID 149365579?
The canonical SMILES for CID 149365579 is Cn1nc(C(C)(C)C)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1.
What is the InChIKey of CID 149365579?
The InChIKey is LBJIEKQIQIAVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN7O2Si/c1-28(2,3)24-15-25(37(8)36-24)35-27-33-12-11-23(34-27)20-13-21(16-32)26-22(14-20)30(7,17-38(26)31-19-39)18-40-41(9,10)29(4,5)6/h11-15,19H,17-18H2,1-10H3,(H,33,34,35).
What are the key properties of CID 149365579?
CID 149365579 has a molecular weight of 570.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149365579 is sourced from PubChem (CID 149365579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).