CID 165056793

C48H73B3F3NiO10P — CID 165056793

IUPAC—
SMILESCC.COc1ccc(C(C)(c2ccccc2)c2ccc(OC)cc2)cc1.[B][C@@H]1O[C@H](CC)[C@H](F)C1O.[B][C@@H]1O[C@H](CC)[C@H](F)C1OPOC.[B][C@@H]1O[C@H](CO)[C@H](F)C1O.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C22H22O2.C7H13BFO3P.C6H10BFO2.C5H8BFO3.2C3H7.C2H6.Ni/c1-22(17-7-5-4-6-8-17,18-9-13-20(23-2)14-10-18)19-11-15-21(24-3)16-12-19;1-3-4-5(9)6(7(8)11-4)12-13-10-2;1-2-3-4(8)5(9)6(7)10-3;6-5-4(9)3(7)2(1-8)10-5;2*1-3-2;1-2;/h4-16H,1-3H3;4-7,13H,3H2,1-2H3;3-6,9H,2H2,1H3;2-5,8-9H,1H2;2*1,3H2,2H3;1-2H3;/q;;;;2*-1;;+2/t;4-,5+,6?,7-;3-,4+,5?,6-;2-,3+,4?,5-;;;;/m.111..../s1
InChIKeyNNQOZJCCFJFFEP-CQIFRKJNSA-N
MW989.20 g/mol
LogP8.27
Rot. Bonds11

About CID 165056793

CID 165056793 (PubChem CID 165056793) has the molecular formula C48H73B3F3NiO10P and a molecular weight of 989.20 g/mol.

Molecular Properties

Compound NameCID 165056793
PubChem CID165056793
Molecular FormulaC48H73B3F3NiO10P
Molecular Weight989.20 g/mol
Exact Mass988.45
IUPAC Name—
SMILESCC.COc1ccc(C(C)(c2ccccc2)c2ccc(OC)cc2)cc1.[B][C@@H]1O[C@H](CC)[C@H](F)C1O.[B][C@@H]1O[C@H](CC)[C@H](F)C1OPOC.[B][C@@H]1O[C@H](CO)[C@H](F)C1O.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C22H22O2.C7H13BFO3P.C6H10BFO2.C5H8BFO3.2C3H7.C2H6.Ni/c1-22(17-7-5-4-6-8-17,18-9-13-20(23-2)14-10-18)19-11-15-21(24-3)16-12-19;1-3-4-5(9)6(7(8)11-4)12-13-10-2;1-2-3-4(8)5(9)6(7)10-3;6-5-4(9)3(7)2(1-8)10-5;2*1-3-2;1-2;/h4-16H,1-3H3;4-7,13H,3H2,1-2H3;3-6,9H,2H2,1H3;2-5,8-9H,1H2;2*1,3H2,2H3;1-2H3;/q;;;;2*-1;;+2/t;4-,5+,6?,7-;3-,4+,5?,6-;2-,3+,4?,5-;;;;/m.111..../s1
InChIKeyNNQOZJCCFJFFEP-CQIFRKJNSA-N
XLogP8.27
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165056793?
The IUPAC name of CID 165056793 (CID 165056793) is not available.
What is the SMILES notation for CID 165056793?
The canonical SMILES for CID 165056793 is CC.COc1ccc(C(C)(c2ccccc2)c2ccc(OC)cc2)cc1.[B][C@@H]1O[C@H](CC)[C@H](F)C1O.[B][C@@H]1O[C@H](CC)[C@H](F)C1OPOC.[B][C@@H]1O[C@H](CO)[C@H](F)C1O.[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of CID 165056793?
The InChIKey is NNQOZJCCFJFFEP-CQIFRKJNSA-N. The full InChI is InChI=1S/C22H22O2.C7H13BFO3P.C6H10BFO2.C5H8BFO3.2C3H7.C2H6.Ni/c1-22(17-7-5-4-6-8-17,18-9-13-20(23-2)14-10-18)19-11-15-21(24-3)16-12-19;1-3-4-5(9)6(7(8)11-4)12-13-10-2;1-2-3-4(8)5(9)6(7)10-3;6-5-4(9)3(7)2(1-8)10-5;2*1-3-2;1-2;/h4-16H,1-3H3;4-7,13H,3H2,1-2H3;3-6,9H,2H2,1H3;2-5,8-9H,1H2;2*1,3H2,2H3;1-2H3;/q;;;;2*-1;;+2/t;4-,5+,6?,7-;3-,4+,5?,6-;2-,3+,4?,5-;;;;/m.111..../s1.
What are the key properties of CID 165056793?
CID 165056793 has a molecular weight of 989.20 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165056793 is sourced from PubChem (CID 165056793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).