CID 153281582

C29H37BN7O2Si — CID 153281582

IUPAC—
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21
InChIInChI=1S/C29H37BN7O2Si/c1-28(2,3)40(5,6)39-18-29(4)17-37(30-19-38)26-22(15-31)13-21(14-23(26)29)24-9-11-32-27(33-24)34-25-10-12-36(35-25)16-20-7-8-20/h9-14,19-20H,7-8,16-18H2,1-6H3,(H,32,33,34,35)/t29-/m1/s1
InChIKeyDBUPJXJOPRPHQZ-GDLZYMKVSA-N
MW554.56 g/mol
LogP5.27
Rot. Bonds10

About CID 153281582

CID 153281582 (PubChem CID 153281582) has the molecular formula C29H37BN7O2Si and a molecular weight of 554.56 g/mol.

Molecular Properties

Compound NameCID 153281582
PubChem CID153281582
Molecular FormulaC29H37BN7O2Si
Molecular Weight554.56 g/mol
Exact Mass554.29
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21
InChIInChI=1S/C29H37BN7O2Si/c1-28(2,3)40(5,6)39-18-29(4)17-37(30-19-38)26-22(15-31)13-21(14-23(26)29)24-9-11-32-27(33-24)34-25-10-12-36(35-25)16-20-7-8-20/h9-14,19-20H,7-8,16-18H2,1-6H3,(H,32,33,34,35)/t29-/m1/s1
InChIKeyDBUPJXJOPRPHQZ-GDLZYMKVSA-N
XLogP5.27
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 55.27
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 153281582?
The IUPAC name of CID 153281582 (CID 153281582) is not available.
What is the SMILES notation for CID 153281582?
The canonical SMILES for CID 153281582 is CC(C)(C)[Si](C)(C)OC[C@@]1(C)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21.
What is the InChIKey of CID 153281582?
The InChIKey is DBUPJXJOPRPHQZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H37BN7O2Si/c1-28(2,3)40(5,6)39-18-29(4)17-37(30-19-38)26-22(15-31)13-21(14-23(26)29)24-9-11-32-27(33-24)34-25-10-12-36(35-25)16-20-7-8-20/h9-14,19-20H,7-8,16-18H2,1-6H3,(H,32,33,34,35)/t29-/m1/s1.
What are the key properties of CID 153281582?
CID 153281582 has a molecular weight of 554.56 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281582 is sourced from PubChem (CID 153281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).