CID 158324901

C25H37B4F3N3O9S — CID 158324901

IUPAC—
SMILESCC1(C)OB(C2=CN([B]C=O)CCC2)OC1(C)C.O=C[B]N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.O=C[B]N1CCCC(=O)C1
InChIInChI=1S/C12H20B2NO3.C7H8BF3NO4S.C6H9BNO2/c1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;9-7(10,11)17(14,15)16-6-2-1-3-12(4-6)8-5-13;9-5-7-8-3-1-2-6(10)4-8/h8-9H,5-7H2,1-4H3;4-5H,1-3H2;5H,1-4H2
InChIKeyBRWDGDOVSJWTRX-UHFFFAOYSA-N
MW655.89 g/mol
LogP1.47
Rot. Bonds9

About CID 158324901

CID 158324901 (PubChem CID 158324901) has the molecular formula C25H37B4F3N3O9S and a molecular weight of 655.89 g/mol.

Molecular Properties

Compound NameCID 158324901
PubChem CID158324901
Molecular FormulaC25H37B4F3N3O9S
Molecular Weight655.89 g/mol
Exact Mass656.26
IUPAC Name—
SMILESCC1(C)OB(C2=CN([B]C=O)CCC2)OC1(C)C.O=C[B]N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.O=C[B]N1CCCC(=O)C1
InChIInChI=1S/C12H20B2NO3.C7H8BF3NO4S.C6H9BNO2/c1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;9-7(10,11)17(14,15)16-6-2-1-3-12(4-6)8-5-13;9-5-7-8-3-1-2-6(10)4-8/h8-9H,5-7H2,1-4H3;4-5H,1-3H2;5H,1-4H2
InChIKeyBRWDGDOVSJWTRX-UHFFFAOYSA-N
XLogP1.47
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.89
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate;1-methylpiperidin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 159909322
2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157479312
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 90097842
(5-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)phosphane;2-phosphanyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;(2-phosphanyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl) trifluoromethanesulfonate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]phosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;(5-trimethylstannyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)phosphane
CID 158825897
[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
CID 102412465
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
CID 150826009
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 129406662
bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one
CID 167677578
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of CID 158324901?
The IUPAC name of CID 158324901 (CID 158324901) is not available.
What is the SMILES notation for CID 158324901?
The canonical SMILES for CID 158324901 is CC1(C)OB(C2=CN([B]C=O)CCC2)OC1(C)C.O=C[B]N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.O=C[B]N1CCCC(=O)C1.
What is the InChIKey of CID 158324901?
The InChIKey is BRWDGDOVSJWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20B2NO3.C7H8BF3NO4S.C6H9BNO2/c1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;9-7(10,11)17(14,15)16-6-2-1-3-12(4-6)8-5-13;9-5-7-8-3-1-2-6(10)4-8/h8-9H,5-7H2,1-4H3;4-5H,1-3H2;5H,1-4H2.
What are the key properties of CID 158324901?
CID 158324901 has a molecular weight of 655.89 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158324901 is sourced from PubChem (CID 158324901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).