3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)

C53H42Br2N8O2 — CID 158231709

IUPAC3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)
SMILESBrc1[nH]nc2ccccc12.CC(C)(C)OC(=O)n1nc(Br)c2ccccc21.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1
InChIInChI=1S/2C17H12N2.C12H13BrN2O2.C7H5BrN2/c2*1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)18-19-17;1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7/h2*1-11H,(H,18,19);4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyGELMGCYSCTYXMG-UHFFFAOYSA-N
MW982.78 g/mol
LogP14.67
Rot. Bonds2

About 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)

3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole) (PubChem CID 158231709) has the molecular formula C53H42Br2N8O2 and a molecular weight of 982.78 g/mol. Its IUPAC name is 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole).

Molecular Properties

Compound Name3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)
PubChem CID158231709
Molecular FormulaC53H42Br2N8O2
Molecular Weight982.78 g/mol
Exact Mass980.18
IUPAC Name3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)
SMILESBrc1[nH]nc2ccccc12.CC(C)(C)OC(=O)n1nc(Br)c2ccccc21.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1
InChIInChI=1S/2C17H12N2.C12H13BrN2O2.C7H5BrN2/c2*1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)18-19-17;1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7/h2*1-11H,(H,18,19);4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyGELMGCYSCTYXMG-UHFFFAOYSA-N
XLogP14.67
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.78
LogP ≤ 514.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)?
The IUPAC name of 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole) (CID 158231709) is 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole).
What is the SMILES notation for 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)?
The canonical SMILES for 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole) is Brc1[nH]nc2ccccc12.CC(C)(C)OC(=O)n1nc(Br)c2ccccc21.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1.c1ccc2c(-c3n[nH]c4ccccc34)cccc2c1.
What is the InChIKey of 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)?
The InChIKey is GELMGCYSCTYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N2.C12H13BrN2O2.C7H5BrN2/c2*1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)18-19-17;1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7/h2*1-11H,(H,18,19);4-7H,1-3H3;1-4H,(H,9,10).
What are the key properties of 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)?
3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole) has a molecular weight of 982.78 g/mol, XLogP of 14.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole) is sourced from PubChem (CID 158231709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).