CID 153281618

C32H43BClN8O2Si — CID 153281618

IUPAC—
SMILESCN1CCC(Cn2nc(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/C32H43BClN8O2Si/c1-31(2,3)45(6,7)44-20-32(4)19-41(33-21-43)29-24(17-35)14-23(15-25(29)32)26-8-11-36-30(37-26)38-28-16-27(34)39-42(28)18-22-9-12-40(5)13-10-22/h8,11,14-16,21-22H,9-10,12-13,18-20H2,1-7H3,(H,36,37,38)/t32-/m1/s1
InChIKeyFMJJVEQUGJBJDS-JGCGQSQUSA-N
MW646.10 g/mol
LogP5.86
Rot. Bonds10

About CID 153281618

CID 153281618 (PubChem CID 153281618) has the molecular formula C32H43BClN8O2Si and a molecular weight of 646.10 g/mol.

Molecular Properties

Compound NameCID 153281618
PubChem CID153281618
Molecular FormulaC32H43BClN8O2Si
Molecular Weight646.10 g/mol
Exact Mass645.31
IUPAC Name—
SMILESCN1CCC(Cn2nc(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/C32H43BClN8O2Si/c1-31(2,3)45(6,7)44-20-32(4)19-41(33-21-43)29-24(17-35)14-23(15-25(29)32)26-8-11-36-30(37-26)38-28-16-27(34)39-42(28)18-22-9-12-40(5)13-10-22/h8,11,14-16,21-22H,9-10,12-13,18-20H2,1-7H3,(H,36,37,38)/t32-/m1/s1
InChIKeyFMJJVEQUGJBJDS-JGCGQSQUSA-N
XLogP5.86
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.10
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of CID 153281618?
The IUPAC name of CID 153281618 (CID 153281618) is not available.
What is the SMILES notation for CID 153281618?
The canonical SMILES for CID 153281618 is CN1CCC(Cn2nc(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 153281618?
The InChIKey is FMJJVEQUGJBJDS-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H43BClN8O2Si/c1-31(2,3)45(6,7)44-20-32(4)19-41(33-21-43)29-24(17-35)14-23(15-25(29)32)26-8-11-36-30(37-26)38-28-16-27(34)39-42(28)18-22-9-12-40(5)13-10-22/h8,11,14-16,21-22H,9-10,12-13,18-20H2,1-7H3,(H,36,37,38)/t32-/m1/s1.
What are the key properties of CID 153281618?
CID 153281618 has a molecular weight of 646.10 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281618 is sourced from PubChem (CID 153281618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).