1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole

C25H22Br3N5 — CID 90307006

IUPAC1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole
SMILESCc1cc2c(CBr)nn(-c3cc(Br)cc(-n4nc(CBr)c5cc(C)c(C)cc54)n3)c2cc1C
InChIInChI=1S/C25H22Br3N5/c1-13-5-18-20(11-26)30-32(22(18)7-15(13)3)24-9-17(28)10-25(29-24)33-23-8-16(4)14(2)6-19(23)21(12-27)31-33/h5-10H,11-12H2,1-4H3
InChIKeyANVOUBVHOUVWCL-UHFFFAOYSA-N
MW632.20 g/mol
LogP7.55
Rot. Bonds4

About 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole

1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole (PubChem CID 90307006) has the molecular formula C25H22Br3N5 and a molecular weight of 632.20 g/mol. Its IUPAC name is 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole.

Molecular Properties

Compound Name1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole
PubChem CID90307006
Molecular FormulaC25H22Br3N5
Molecular Weight632.20 g/mol
Exact Mass628.94
IUPAC Name1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole
SMILESCc1cc2c(CBr)nn(-c3cc(Br)cc(-n4nc(CBr)c5cc(C)c(C)cc54)n3)c2cc1C
InChIInChI=1S/C25H22Br3N5/c1-13-5-18-20(11-26)30-32(22(18)7-15(13)3)24-9-17(28)10-25(29-24)33-23-8-16(4)14(2)6-19(23)21(12-27)31-33/h5-10H,11-12H2,1-4H3
InChIKeyANVOUBVHOUVWCL-UHFFFAOYSA-N
XLogP7.55
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.20
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole?
The IUPAC name of 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole (CID 90307006) is 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole.
What is the SMILES notation for 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole?
The canonical SMILES for 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole is Cc1cc2c(CBr)nn(-c3cc(Br)cc(-n4nc(CBr)c5cc(C)c(C)cc54)n3)c2cc1C.
What is the InChIKey of 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole?
The InChIKey is ANVOUBVHOUVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br3N5/c1-13-5-18-20(11-26)30-32(22(18)7-15(13)3)24-9-17(28)10-25(29-24)33-23-8-16(4)14(2)6-19(23)21(12-27)31-33/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole?
1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole has a molecular weight of 632.20 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-6-[3-(bromomethyl)-5,6-dimethylindazol-1-yl]-2-pyridinyl]-3-(bromomethyl)-5,6-dimethylindazole is sourced from PubChem (CID 90307006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).