methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine

C64H54N8O3 — CID 158579058

IUPACmethane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine
SMILESC.CO.Nc1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22N4O2.C31H24N4.CH4O.CH4/c36-35(37)27-16-17-29-28(22-27)30(23-18-20-32-21-19-23)33-34(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;32-27-16-17-29-28(22-27)30(23-18-20-33-21-19-23)34-35(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2;/h1-22H;1-22H,32H2;2H,1H3;1H4
InChIKeyHTAGOWBDLUUWLI-UHFFFAOYSA-N
MW983.19 g/mol
LogP13.61
Rot. Bonds11

About methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine

methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine (PubChem CID 158579058) has the molecular formula C64H54N8O3 and a molecular weight of 983.19 g/mol. Its IUPAC name is methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine.

Molecular Properties

Compound Namemethane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine
PubChem CID158579058
Molecular FormulaC64H54N8O3
Molecular Weight983.19 g/mol
Exact Mass982.43
IUPAC Namemethane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine
SMILESC.CO.Nc1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22N4O2.C31H24N4.CH4O.CH4/c36-35(37)27-16-17-29-28(22-27)30(23-18-20-32-21-19-23)33-34(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;32-27-16-17-29-28(22-27)30(23-18-20-33-21-19-23)34-35(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2;/h1-22H;1-22H,32H2;2H,1H3;1H4
InChIKeyHTAGOWBDLUUWLI-UHFFFAOYSA-N
XLogP13.61
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.19
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine?
The IUPAC name of methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine (CID 158579058) is methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine.
What is the SMILES notation for methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine?
The canonical SMILES for methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine is C.CO.Nc1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[N+]([O-])c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine?
The InChIKey is HTAGOWBDLUUWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O2.C31H24N4.CH4O.CH4/c36-35(37)27-16-17-29-28(22-27)30(23-18-20-32-21-19-23)33-34(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;32-27-16-17-29-28(22-27)30(23-18-20-33-21-19-23)34-35(29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2;/h1-22H;1-22H,32H2;2H,1H3;1H4.
What are the key properties of methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine?
methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine has a molecular weight of 983.19 g/mol, XLogP of 13.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine is sourced from PubChem (CID 158579058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).