CID 162474855

C38H35BFN11O10P+ — CID 162474855

IUPAC—
SMILES[B][P+](OCC[N+]#[C-])(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C38H35BFN11O10P/c1-41-12-13-57-62(39,58-14-23-27(53)24(40)36(59-23)50-19-46-25-30(42-17-44-32(25)50)48-34(54)21-8-4-2-5-9-21)61-29-28-37(60-38(29,15-52)16-56-28)51-20-47-26-31(43-18-45-33(26)51)49-35(55)22-10-6-3-7-11-22/h2-11,17-20,23-24,27-29,36-37,52-53H,12-16H2,(H,42,44,48,54)(H,43,45,49,55)/q+1/t23-,24+,27?,28?,29-,36-,37-,38+,62?/m1/s1
InChIKeyLHSKRLNBJVNEHH-OOKOJHJSSA-N
MW866.55 g/mol
LogP2.61
Rot. Bonds15

About CID 162474855

CID 162474855 (PubChem CID 162474855) has the molecular formula C38H35BFN11O10P+ and a molecular weight of 866.55 g/mol.

Molecular Properties

Compound NameCID 162474855
PubChem CID162474855
Molecular FormulaC38H35BFN11O10P+
Molecular Weight866.55 g/mol
Exact Mass866.24
IUPAC Name—
SMILES[B][P+](OCC[N+]#[C-])(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C38H35BFN11O10P/c1-41-12-13-57-62(39,58-14-23-27(53)24(40)36(59-23)50-19-46-25-30(42-17-44-32(25)50)48-34(54)21-8-4-2-5-9-21)61-29-28-37(60-38(29,15-52)16-56-28)51-20-47-26-31(43-18-45-33(26)51)49-35(55)22-10-6-3-7-11-22/h2-11,17-20,23-24,27-29,36-37,52-53H,12-16H2,(H,42,44,48,54)(H,43,45,49,55)/q+1/t23-,24+,27?,28?,29-,36-,37-,38+,62?/m1/s1
InChIKeyLHSKRLNBJVNEHH-OOKOJHJSSA-N
XLogP2.61
TPSA245.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.55
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 162474855 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 162474855?
The IUPAC name of CID 162474855 (CID 162474855) is not available.
What is the SMILES notation for CID 162474855?
The canonical SMILES for CID 162474855 is [B][P+](OCC[N+]#[C-])(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of CID 162474855?
The InChIKey is LHSKRLNBJVNEHH-OOKOJHJSSA-N. The full InChI is InChI=1S/C38H35BFN11O10P/c1-41-12-13-57-62(39,58-14-23-27(53)24(40)36(59-23)50-19-46-25-30(42-17-44-32(25)50)48-34(54)21-8-4-2-5-9-21)61-29-28-37(60-38(29,15-52)16-56-28)51-20-47-26-31(43-18-45-33(26)51)49-35(55)22-10-6-3-7-11-22/h2-11,17-20,23-24,27-29,36-37,52-53H,12-16H2,(H,42,44,48,54)(H,43,45,49,55)/q+1/t23-,24+,27?,28?,29-,36-,37-,38+,62?/m1/s1.
What are the key properties of CID 162474855?
CID 162474855 has a molecular weight of 866.55 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474855 is sourced from PubChem (CID 162474855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).