5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole

C32H22Br2N4O2 — CID 138559720

IUPAC5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(cc1C(Br)Br)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22Br2N4O2/c33-31(34)27-20-26-28(21-29(27)38(39)40)37(36-30(26)22-16-18-35-19-17-22)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,31H
InChIKeyMOVCEOLMGGYMMK-UHFFFAOYSA-N
MW654.36 g/mol
LogP8.64
Rot. Bonds7

About 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole

5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole (PubChem CID 138559720) has the molecular formula C32H22Br2N4O2 and a molecular weight of 654.36 g/mol. Its IUPAC name is 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole.

Molecular Properties

Compound Name5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
PubChem CID138559720
Molecular FormulaC32H22Br2N4O2
Molecular Weight654.36 g/mol
Exact Mass652.01
IUPAC Name5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(cc1C(Br)Br)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22Br2N4O2/c33-31(34)27-20-26-28(21-29(27)38(39)40)37(36-30(26)22-16-18-35-19-17-22)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,31H
InChIKeyMOVCEOLMGGYMMK-UHFFFAOYSA-N
XLogP8.64
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.36
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The IUPAC name of 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole (CID 138559720) is 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole.
What is the SMILES notation for 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The canonical SMILES for 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole is O=[N+]([O-])c1cc2c(cc1C(Br)Br)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The InChIKey is MOVCEOLMGGYMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2N4O2/c33-31(34)27-20-26-28(21-29(27)38(39)40)37(36-30(26)22-16-18-35-19-17-22)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,31H.
What are the key properties of 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole has a molecular weight of 654.36 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole is sourced from PubChem (CID 138559720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).