CID 158425729

C36H39B2Br3N7O3 — CID 158425729

IUPAC—
SMILESBrc1cccc2c1CNN2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H7BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-3,9-10H,4H2;2-4H,9H2,1H3;
InChIKeyGFOQXXCCGVZQDD-UHFFFAOYSA-N
MW879.09 g/mol
LogP8.16
Rot. Bonds1

About CID 158425729

CID 158425729 (PubChem CID 158425729) has the molecular formula C36H39B2Br3N7O3 and a molecular weight of 879.09 g/mol.

Molecular Properties

Compound NameCID 158425729
PubChem CID158425729
Molecular FormulaC36H39B2Br3N7O3
Molecular Weight879.09 g/mol
Exact Mass876.09
IUPAC Name—
SMILESBrc1cccc2c1CNN2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H7BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-3,9-10H,4H2;2-4H,9H2,1H3;
InChIKeyGFOQXXCCGVZQDD-UHFFFAOYSA-N
XLogP8.16
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.09
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 157132507
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CID 157631216
4-bromo-1H-indazole;1-(4-bromoindazol-1-yl)ethanone;3-bromo-2-methylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
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CID 160337738
2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol
CID 160576525
2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol;methane
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CID 161235941
5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161306910
6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole
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Frequently Asked Questions

What is the IUPAC name of CID 158425729?
The IUPAC name of CID 158425729 (CID 158425729) is not available.
What is the SMILES notation for CID 158425729?
The canonical SMILES for CID 158425729 is Brc1cccc2c1CNN2.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B].
What is the InChIKey of CID 158425729?
The InChIKey is GFOQXXCCGVZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C9H7BrN2O.C7H7BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-3,9-10H,4H2;2-4H,9H2,1H3;.
What are the key properties of CID 158425729?
CID 158425729 has a molecular weight of 879.09 g/mol, XLogP of 8.16, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158425729 is sourced from PubChem (CID 158425729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).