5-nitro-N,1-ditritylindazol-3-amine

C45H34N4O2 — CID 142710416

IUPAC5-nitro-N,1-ditritylindazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)c(NC(c1ccccc1)(c1ccccc1)c1ccccc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34N4O2/c50-49(51)40-31-32-42-41(33-40)43(46-44(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)47-48(42)45(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H,(H,46,47)
InChIKeyFEUXANCZPSXBGP-UHFFFAOYSA-N
MW662.79 g/mol
LogP10.19
Rot. Bonds10

About 5-nitro-N,1-ditritylindazol-3-amine

5-nitro-N,1-ditritylindazol-3-amine (PubChem CID 142710416) has the molecular formula C45H34N4O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 5-nitro-N,1-ditritylindazol-3-amine.

Molecular Properties

Compound Name5-nitro-N,1-ditritylindazol-3-amine
PubChem CID142710416
Molecular FormulaC45H34N4O2
Molecular Weight662.79 g/mol
Exact Mass662.27
IUPAC Name5-nitro-N,1-ditritylindazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)c(NC(c1ccccc1)(c1ccccc1)c1ccccc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34N4O2/c50-49(51)40-31-32-42-41(33-40)43(46-44(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)47-48(42)45(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H,(H,46,47)
InChIKeyFEUXANCZPSXBGP-UHFFFAOYSA-N
XLogP10.19
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-nitro-N,1-ditritylindazol-3-amine?
The IUPAC name of 5-nitro-N,1-ditritylindazol-3-amine (CID 142710416) is 5-nitro-N,1-ditritylindazol-3-amine.
What is the SMILES notation for 5-nitro-N,1-ditritylindazol-3-amine?
The canonical SMILES for 5-nitro-N,1-ditritylindazol-3-amine is O=[N+]([O-])c1ccc2c(c1)c(NC(c1ccccc1)(c1ccccc1)c1ccccc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-nitro-N,1-ditritylindazol-3-amine?
The InChIKey is FEUXANCZPSXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O2/c50-49(51)40-31-32-42-41(33-40)43(46-44(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)47-48(42)45(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-33H,(H,46,47).
What are the key properties of 5-nitro-N,1-ditritylindazol-3-amine?
5-nitro-N,1-ditritylindazol-3-amine has a molecular weight of 662.79 g/mol, XLogP of 10.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N,1-ditritylindazol-3-amine is sourced from PubChem (CID 142710416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).