CID 156662230

C37H48BClN7O3Si — CID 156662230

IUPAC—
SMILESCC(C)N1CCN(C(=O)Cc2ccc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)CC1
InChIInChI=1S/C37H48BClN7O3Si/c1-25(2)44-13-15-45(16-14-44)33(48)19-26-9-10-29(39)20-32(26)43-35-41-12-11-31(42-35)27-17-28(21-40)34-30(18-27)37(6,22-46(34)38-24-47)23-49-50(7,8)36(3,4)5/h9-12,17-18,20,24-25H,13-16,19,22-23H2,1-8H3,(H,41,42,43)
InChIKeyGQXWOHIQXPDGIK-UHFFFAOYSA-N
MW713.19 g/mol
LogP6.42
Rot. Bonds11

About CID 156662230

CID 156662230 (PubChem CID 156662230) has the molecular formula C37H48BClN7O3Si and a molecular weight of 713.19 g/mol.

Molecular Properties

Compound NameCID 156662230
PubChem CID156662230
Molecular FormulaC37H48BClN7O3Si
Molecular Weight713.19 g/mol
Exact Mass712.34
IUPAC Name—
SMILESCC(C)N1CCN(C(=O)Cc2ccc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)CC1
InChIInChI=1S/C37H48BClN7O3Si/c1-25(2)44-13-15-45(16-14-44)33(48)19-26-9-10-29(39)20-32(26)43-35-41-12-11-31(42-35)27-17-28(21-40)34-30(18-27)37(6,22-46(34)38-24-47)23-49-50(7,8)36(3,4)5/h9-12,17-18,20,24-25H,13-16,19,22-23H2,1-8H3,(H,41,42,43)
InChIKeyGQXWOHIQXPDGIK-UHFFFAOYSA-N
XLogP6.42
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of CID 156662230?
The IUPAC name of CID 156662230 (CID 156662230) is not available.
What is the SMILES notation for CID 156662230?
The canonical SMILES for CID 156662230 is CC(C)N1CCN(C(=O)Cc2ccc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)CC1.
What is the InChIKey of CID 156662230?
The InChIKey is GQXWOHIQXPDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48BClN7O3Si/c1-25(2)44-13-15-45(16-14-44)33(48)19-26-9-10-29(39)20-32(26)43-35-41-12-11-31(42-35)27-17-28(21-40)34-30(18-27)37(6,22-46(34)38-24-47)23-49-50(7,8)36(3,4)5/h9-12,17-18,20,24-25H,13-16,19,22-23H2,1-8H3,(H,41,42,43).
What are the key properties of CID 156662230?
CID 156662230 has a molecular weight of 713.19 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662230 is sourced from PubChem (CID 156662230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).