CID 153281637

C32H43BN7O3Si — CID 153281637

IUPAC—
SMILESCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)cnn1CC1CCOCC1
InChIInChI=1S/C32H43BN7O3Si/c1-22-28(17-36-40(22)18-23-9-12-42-13-10-23)38-30-35-11-8-27(37-30)24-14-25(16-34)29-26(15-24)32(5,19-39(29)33-21-41)20-43-44(6,7)31(2,3)4/h8,11,14-15,17,21,23H,9-10,12-13,18-20H2,1-7H3,(H,35,37,38)/t32-/m1/s1
InChIKeyOZNRSUAPZOWIEU-JGCGQSQUSA-N
MW612.64 g/mol
LogP5.60
Rot. Bonds10

About CID 153281637

CID 153281637 (PubChem CID 153281637) has the molecular formula C32H43BN7O3Si and a molecular weight of 612.64 g/mol.

Molecular Properties

Compound NameCID 153281637
PubChem CID153281637
Molecular FormulaC32H43BN7O3Si
Molecular Weight612.64 g/mol
Exact Mass612.33
IUPAC Name—
SMILESCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)cnn1CC1CCOCC1
InChIInChI=1S/C32H43BN7O3Si/c1-22-28(17-36-40(22)18-23-9-12-42-13-10-23)38-30-35-11-8-27(37-30)24-14-25(16-34)29-26(15-24)32(5,19-39(29)33-21-41)20-43-44(6,7)31(2,3)4/h8,11,14-15,17,21,23H,9-10,12-13,18-20H2,1-7H3,(H,35,37,38)/t32-/m1/s1
InChIKeyOZNRSUAPZOWIEU-JGCGQSQUSA-N
XLogP5.60
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
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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Related Compounds

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CID 153281618
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CID 153281710
CID 153281710
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CID 156662385
CID 149365579
CID 149365579
CID 156662383
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CID 153281585
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Frequently Asked Questions

What is the IUPAC name of CID 153281637?
The IUPAC name of CID 153281637 (CID 153281637) is not available.
What is the SMILES notation for CID 153281637?
The canonical SMILES for CID 153281637 is Cc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)cnn1CC1CCOCC1.
What is the InChIKey of CID 153281637?
The InChIKey is OZNRSUAPZOWIEU-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H43BN7O3Si/c1-22-28(17-36-40(22)18-23-9-12-42-13-10-23)38-30-35-11-8-27(37-30)24-14-25(16-34)29-26(15-24)32(5,19-39(29)33-21-41)20-43-44(6,7)31(2,3)4/h8,11,14-15,17,21,23H,9-10,12-13,18-20H2,1-7H3,(H,35,37,38)/t32-/m1/s1.
What are the key properties of CID 153281637?
CID 153281637 has a molecular weight of 612.64 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281637 is sourced from PubChem (CID 153281637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).