CID 155627842

C37H34BF2N11O9P — CID 155627842

IUPAC—
SMILES[B-][P+](OCC[N+]#[C-])(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1F)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C37H33BF2N11O9P/c1-41-12-13-56-61(38,57-15-23-24(39)28(53)37(59-23)51-19-47-27-31(43-17-45-33(27)51)49-35(55)21-10-6-3-7-11-21)60-29-22(14-52)58-36(25(29)40)50-18-46-26-30(42-16-44-32(26)50)48-34(54)20-8-4-2-5-9-20/h2-11,16-19,22-25,28-29,36-37,52-53H,12-15H2,(H-,42,43,44,45,48,49,54,55)/q-1/p+1/t22-,23?,24?,25?,28?,29+,36-,37?,61?/m1/s1
InChIKeyNQXHAKCHLPBIMQ-IYEBOBDPSA-O
MW856.53 g/mol
LogP3.18
Rot. Bonds15

About CID 155627842

CID 155627842 (PubChem CID 155627842) has the molecular formula C37H34BF2N11O9P and a molecular weight of 856.53 g/mol.

Molecular Properties

Compound NameCID 155627842
PubChem CID155627842
Molecular FormulaC37H34BF2N11O9P
Molecular Weight856.53 g/mol
Exact Mass856.23
IUPAC Name—
SMILES[B-][P+](OCC[N+]#[C-])(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1F)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C37H33BF2N11O9P/c1-41-12-13-56-61(38,57-15-23-24(39)28(53)37(59-23)51-19-47-27-31(43-17-45-33(27)51)49-35(55)21-10-6-3-7-11-21)60-29-22(14-52)58-36(25(29)40)50-18-46-26-30(42-16-44-32(26)50)48-34(54)20-8-4-2-5-9-20/h2-11,16-19,22-25,28-29,36-37,52-53H,12-15H2,(H-,42,43,44,45,48,49,54,55)/q-1/p+1/t22-,23?,24?,25?,28?,29+,36-,37?,61?/m1/s1
InChIKeyNQXHAKCHLPBIMQ-IYEBOBDPSA-O
XLogP3.18
TPSA236.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.53
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 155627842?
The IUPAC name of CID 155627842 (CID 155627842) is not available.
What is the SMILES notation for CID 155627842?
The canonical SMILES for CID 155627842 is [B-][P+](OCC[N+]#[C-])(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1F)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of CID 155627842?
The InChIKey is NQXHAKCHLPBIMQ-IYEBOBDPSA-O. The full InChI is InChI=1S/C37H33BF2N11O9P/c1-41-12-13-56-61(38,57-15-23-24(39)28(53)37(59-23)51-19-47-27-31(43-17-45-33(27)51)49-35(55)21-10-6-3-7-11-21)60-29-22(14-52)58-36(25(29)40)50-18-46-26-30(42-16-44-32(26)50)48-34(54)20-8-4-2-5-9-20/h2-11,16-19,22-25,28-29,36-37,52-53H,12-15H2,(H-,42,43,44,45,48,49,54,55)/q-1/p+1/t22-,23?,24?,25?,28?,29+,36-,37?,61?/m1/s1.
What are the key properties of CID 155627842?
CID 155627842 has a molecular weight of 856.53 g/mol, XLogP of 3.18, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155627842 is sourced from PubChem (CID 155627842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).