5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane

C45H41Br3N6O2 — CID 161324078

IUPAC5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane
SMILESBrc1ccc2[nH]ncc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C7H5BrN2.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;9-5-1-2-7-6(3-5)8(4-12)11-10-7;8-6-1-2-7-5(3-6)4-9-10-7;;;/h1-19H;1-4H,(H,10,11);1-4H,(H,9,10);3*1H4
InChIKeyVKNLTDUWYHXLNW-UHFFFAOYSA-N
MW937.58 g/mol
LogP12.82
Rot. Bonds6

About 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane

5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane (PubChem CID 161324078) has the molecular formula C45H41Br3N6O2 and a molecular weight of 937.58 g/mol. Its IUPAC name is 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane.

Molecular Properties

Compound Name5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane
PubChem CID161324078
Molecular FormulaC45H41Br3N6O2
Molecular Weight937.58 g/mol
Exact Mass934.08
IUPAC Name5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane
SMILESBrc1ccc2[nH]ncc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C7H5BrN2.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;9-5-1-2-7-6(3-5)8(4-12)11-10-7;8-6-1-2-7-5(3-6)4-9-10-7;;;/h1-19H;1-4H,(H,10,11);1-4H,(H,9,10);3*1H4
InChIKeyVKNLTDUWYHXLNW-UHFFFAOYSA-N
XLogP12.82
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.58
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone
CID 118974222
(5-bromo-1H-indazol-3-yl)-[4-(1-methylpyrazol-4-yl)phenyl]methanone
CID 118974232
[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
CID 118974282
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
CID 123243885
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 157341033
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde;carbanide;3,4-dihydro-2H-pyran;diiodomethane;iodomethane;vanadium
CID 158174895
2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde
CID 158206538
3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
CID 159061474
5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-methylindazole;2,3-difluorobenzaldehyde;7-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159147841
4-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde;2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
CID 161112999
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
CID 161170001
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
CID 161192047

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The IUPAC name of 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane (CID 161324078) is 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane.
What is the SMILES notation for 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The canonical SMILES for 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane is Brc1ccc2[nH]ncc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The InChIKey is VKNLTDUWYHXLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O.C8H5BrN2O.C7H5BrN2.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;9-5-1-2-7-6(3-5)8(4-12)11-10-7;8-6-1-2-7-5(3-6)4-9-10-7;;;/h1-19H;1-4H,(H,10,11);1-4H,(H,9,10);3*1H4.
What are the key properties of 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane has a molecular weight of 937.58 g/mol, XLogP of 12.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane is sourced from PubChem (CID 161324078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).