CID 140848084

C36H50BFN6O6S — CID 140848084

IUPAC—
SMILES[B][C@@H]1[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4nc5ccccc5s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C36H50BFN6O6S/c1-9-27-36(7)29(23(4)39-19-21(2)18-34(5,48-8)28(37)22(3)30(45)35(6,38)32(46)49-27)44(33(47)50-36)17-13-12-16-43-20-25(41-42-43)31-40-24-14-10-11-15-26(24)51-31/h10-11,14-15,20-23,27-29,39H,9,12-13,16-19H2,1-8H3/t21-,22+,23-,27-,28-,29-,34-,35+,36-/m1/s1
InChIKeyUPOCOXXZNJNAFQ-IGBKEFDKSA-N
MW724.71 g/mol
LogP5.55
Rot. Bonds8

About CID 140848084

CID 140848084 (PubChem CID 140848084) has the molecular formula C36H50BFN6O6S and a molecular weight of 724.71 g/mol.

Molecular Properties

Compound NameCID 140848084
PubChem CID140848084
Molecular FormulaC36H50BFN6O6S
Molecular Weight724.71 g/mol
Exact Mass724.36
IUPAC Name—
SMILES[B][C@@H]1[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4nc5ccccc5s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C36H50BFN6O6S/c1-9-27-36(7)29(23(4)39-19-21(2)18-34(5,48-8)28(37)22(3)30(45)35(6,38)32(46)49-27)44(33(47)50-36)17-13-12-16-43-20-25(41-42-43)31-40-24-14-10-11-15-26(24)51-31/h10-11,14-15,20-23,27-29,39H,9,12-13,16-19H2,1-8H3/t21-,22+,23-,27-,28-,29-,34-,35+,36-/m1/s1
InChIKeyUPOCOXXZNJNAFQ-IGBKEFDKSA-N
XLogP5.55
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 140848084 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 140848084?
The IUPAC name of CID 140848084 (CID 140848084) is not available.
What is the SMILES notation for CID 140848084?
The canonical SMILES for CID 140848084 is [B][C@@H]1[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4nc5ccccc5s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.
What is the InChIKey of CID 140848084?
The InChIKey is UPOCOXXZNJNAFQ-IGBKEFDKSA-N. The full InChI is InChI=1S/C36H50BFN6O6S/c1-9-27-36(7)29(23(4)39-19-21(2)18-34(5,48-8)28(37)22(3)30(45)35(6,38)32(46)49-27)44(33(47)50-36)17-13-12-16-43-20-25(41-42-43)31-40-24-14-10-11-15-26(24)51-31/h10-11,14-15,20-23,27-29,39H,9,12-13,16-19H2,1-8H3/t21-,22+,23-,27-,28-,29-,34-,35+,36-/m1/s1.
What are the key properties of CID 140848084?
CID 140848084 has a molecular weight of 724.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140848084 is sourced from PubChem (CID 140848084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).