CID 159529915

C81H86BF6N3NaO8 — CID 159529915

IUPAC—
SMILESC.C.C.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2=O.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2O.[B].[H-].[Na+]
InChIInChI=1S/C26H25F2NO3.C26H23F2NO3.C26H25F2NO2.3CH4.B.Na.H/c2*1-4-15-9-20-24(31)12-26(2,3)32-25(20)11-18(15)16-5-7-17(8-6-16)23(30)10-19-21(27)13-29-14-22(19)28;1-4-16-11-19-9-10-26(2,3)31-25(19)13-20(16)17-5-7-18(8-6-17)24(30)12-21-22(27)14-29-15-23(21)28;;;;;;/h5-9,11,13-14,24,31H,4,10,12H2,1-3H3;5-9,11,13-14H,4,10,12H2,1-3H3;5-8,11,13-15H,4,9-10,12H2,1-3H3;3*1H4;;;/q;;;;;;;+1;-1
InChIKeyHTODRWLISZRHQV-UHFFFAOYSA-N
MW1377.38 g/mol
LogP16.13
Rot. Bonds15

About CID 159529915

CID 159529915 (PubChem CID 159529915) has the molecular formula C81H86BF6N3NaO8 and a molecular weight of 1377.38 g/mol.

Molecular Properties

Compound NameCID 159529915
PubChem CID159529915
Molecular FormulaC81H86BF6N3NaO8
Molecular Weight1377.38 g/mol
Exact Mass1376.63
IUPAC Name—
SMILESC.C.C.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2=O.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2O.[B].[H-].[Na+]
InChIInChI=1S/C26H25F2NO3.C26H23F2NO3.C26H25F2NO2.3CH4.B.Na.H/c2*1-4-15-9-20-24(31)12-26(2,3)32-25(20)11-18(15)16-5-7-17(8-6-16)23(30)10-19-21(27)13-29-14-22(19)28;1-4-16-11-19-9-10-26(2,3)31-25(19)13-20(16)17-5-7-18(8-6-17)24(30)12-21-22(27)14-29-15-23(21)28;;;;;;/h5-9,11,13-14,24,31H,4,10,12H2,1-3H3;5-9,11,13-14H,4,10,12H2,1-3H3;5-8,11,13-15H,4,9-10,12H2,1-3H3;3*1H4;;;/q;;;;;;;+1;-1
InChIKeyHTODRWLISZRHQV-UHFFFAOYSA-N
XLogP16.13
TPSA154.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.38
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
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N,N-diethyl-2,2-dimethyl-3,4-dihydrochromene-7-carboxamide
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(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-ol
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N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
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6,6-dimethyl-7H-[1,3]dioxolo[4,5-g]chromen-8-one
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7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one
CID 137231869

Frequently Asked Questions

What is the IUPAC name of CID 159529915?
The IUPAC name of CID 159529915 (CID 159529915) is not available.
What is the SMILES notation for CID 159529915?
The canonical SMILES for CID 159529915 is C.C.C.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2=O.CCc1cc2c(cc1-c1ccc(C(=O)Cc3c(F)cncc3F)cc1)OC(C)(C)CC2O.[B].[H-].[Na+].
What is the InChIKey of CID 159529915?
The InChIKey is HTODRWLISZRHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3.C26H23F2NO3.C26H25F2NO2.3CH4.B.Na.H/c2*1-4-15-9-20-24(31)12-26(2,3)32-25(20)11-18(15)16-5-7-17(8-6-16)23(30)10-19-21(27)13-29-14-22(19)28;1-4-16-11-19-9-10-26(2,3)31-25(19)13-20(16)17-5-7-18(8-6-17)24(30)12-21-22(27)14-29-15-23(21)28;;;;;;/h5-9,11,13-14,24,31H,4,10,12H2,1-3H3;5-9,11,13-14H,4,10,12H2,1-3H3;5-8,11,13-15H,4,9-10,12H2,1-3H3;3*1H4;;;/q;;;;;;;+1;-1.
What are the key properties of CID 159529915?
CID 159529915 has a molecular weight of 1377.38 g/mol, XLogP of 16.13, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159529915 is sourced from PubChem (CID 159529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).