CID 153471904

C32H40BN6O3Si — CID 153471904

IUPAC—
SMILESCc1cnc(OCC2CC2)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1
InChIInChI=1S/C32H40BN6O3Si/c1-21-12-27(29(36-16-21)41-17-22-8-9-22)38-30-35-11-10-26(37-30)23-13-24(15-34)28-25(14-23)32(5,18-39(28)33-20-40)19-42-43(6,7)31(2,3)4/h10-14,16,20,22H,8-9,17-19H2,1-7H3,(H,35,37,38)/t32-/m1/s1
InChIKeyOEMYDQMPNWTOAN-JGCGQSQUSA-N
MW595.61 g/mol
LogP6.16
Rot. Bonds11

About CID 153471904

CID 153471904 (PubChem CID 153471904) has the molecular formula C32H40BN6O3Si and a molecular weight of 595.61 g/mol.

Molecular Properties

Compound NameCID 153471904
PubChem CID153471904
Molecular FormulaC32H40BN6O3Si
Molecular Weight595.61 g/mol
Exact Mass595.30
IUPAC Name—
SMILESCc1cnc(OCC2CC2)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1
InChIInChI=1S/C32H40BN6O3Si/c1-21-12-27(29(36-16-21)41-17-22-8-9-22)38-30-35-11-10-26(37-30)23-13-24(15-34)28-25(14-23)32(5,18-39(28)33-20-40)19-42-43(6,7)31(2,3)4/h10-14,16,20,22H,8-9,17-19H2,1-7H3,(H,35,37,38)/t32-/m1/s1
InChIKeyOEMYDQMPNWTOAN-JGCGQSQUSA-N
XLogP6.16
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 56.16
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'}

Analyze CID 153471904 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 153471995
CID 153471995
CID 153281637
CID 153281637
CID 153281582
CID 153281582
CID 153471855
CID 153471855
CID 156662385
CID 156662385
CID 149365579
CID 149365579
CID 153281710
CID 153281710
CID 159265748
CID 159265748
CID 156662383
CID 156662383
CID 153281618
CID 153281618
CID 153281585
CID 153281585
CID 153472036
CID 153472036

Frequently Asked Questions

What is the IUPAC name of CID 153471904?
The IUPAC name of CID 153471904 (CID 153471904) is not available.
What is the SMILES notation for CID 153471904?
The canonical SMILES for CID 153471904 is Cc1cnc(OCC2CC2)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4[B]C=O)n2)c1.
What is the InChIKey of CID 153471904?
The InChIKey is OEMYDQMPNWTOAN-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40BN6O3Si/c1-21-12-27(29(36-16-21)41-17-22-8-9-22)38-30-35-11-10-26(37-30)23-13-24(15-34)28-25(14-23)32(5,18-39(28)33-20-40)19-42-43(6,7)31(2,3)4/h10-14,16,20,22H,8-9,17-19H2,1-7H3,(H,35,37,38)/t32-/m1/s1.
What are the key properties of CID 153471904?
CID 153471904 has a molecular weight of 595.61 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153471904 is sourced from PubChem (CID 153471904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).