(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole

C24H26Br2N2 — CID 102552185

IUPAC(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole
SMILESCC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C2=NNC(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C24H26Br2N2/c1-24(2,3)18-13-17(12-15-4-8-19(25)9-5-15)23-21(14-18)22(27-28-23)16-6-10-20(26)11-7-16/h4-12,18,21-22,27H,13-14H2,1-3H3/b17-12-
InChIKeyGAUCYGHYSCZDKL-ATVHPVEESA-N
MW502.29 g/mol
LogP7.37
Rot. Bonds2

About (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole

(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole (PubChem CID 102552185) has the molecular formula C24H26Br2N2 and a molecular weight of 502.29 g/mol. Its IUPAC name is (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole.

Molecular Properties

Compound Name(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole
PubChem CID102552185
Molecular FormulaC24H26Br2N2
Molecular Weight502.29 g/mol
Exact Mass500.05
IUPAC Name(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole
SMILESCC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C2=NNC(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C24H26Br2N2/c1-24(2,3)18-13-17(12-15-4-8-19(25)9-5-15)23-21(14-18)22(27-28-23)16-6-10-20(26)11-7-16/h4-12,18,21-22,27H,13-14H2,1-3H3/b17-12-
InChIKeyGAUCYGHYSCZDKL-ATVHPVEESA-N
XLogP7.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.29
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole?
The IUPAC name of (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole (CID 102552185) is (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole.
What is the SMILES notation for (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole?
The canonical SMILES for (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole is CC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C2=NNC(c3ccc(Br)cc3)C2C1.
What is the InChIKey of (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole?
The InChIKey is GAUCYGHYSCZDKL-ATVHPVEESA-N. The full InChI is InChI=1S/C24H26Br2N2/c1-24(2,3)18-13-17(12-15-4-8-19(25)9-5-15)23-21(14-18)22(27-28-23)16-6-10-20(26)11-7-16/h4-12,18,21-22,27H,13-14H2,1-3H3/b17-12-.
What are the key properties of (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole?
(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole has a molecular weight of 502.29 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole is sourced from PubChem (CID 102552185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).