5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole

C34H26N4O2 — CID 140535943

IUPAC5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole
SMILESC=C(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C34H26N4O2/c1-24(2)31-22-25(20-21-35-31)33-30-23-29(38(39)40)18-19-32(30)37(36-33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23H,1H2,2H3
InChIKeySEJWNKFWNPPZKK-UHFFFAOYSA-N
MW522.61 g/mol
LogP7.88
Rot. Bonds7

About 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole

5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole (PubChem CID 140535943) has the molecular formula C34H26N4O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole.

Molecular Properties

Compound Name5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole
PubChem CID140535943
Molecular FormulaC34H26N4O2
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole
SMILESC=C(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C34H26N4O2/c1-24(2)31-22-25(20-21-35-31)33-30-23-29(38(39)40)18-19-32(30)37(36-33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23H,1H2,2H3
InChIKeySEJWNKFWNPPZKK-UHFFFAOYSA-N
XLogP7.88
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 57.88
H-Bond Donors ≤ 50
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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Related Compounds

1H-Indole, 1-(4-fluorophenyl)-5-nitro-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 3065055
3-[(E)-[methyl-[(2-methyl-5-nitrophenyl)methyl]hydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 25172666
N,9-dimethyl-N-(2-methyl-6-nitroquinolin-4-yl)carbazol-3-amine
CID 152076402
N-(2-nitrophenyl)-3-pyridin-4-yl-1H-indazol-5-amine
CID 166551404
2-benzyl-5-nitro-2H-indazole
CID 4653102
5-methyl-8-nitro-5H-pyrido[4,3-b]indole
CID 693871
4-(4-Methyl-3-pyridinyl)-1-phenylindazole
CID 127033243
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
(5-Nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10729598
6-(1,4,5,7-Tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)quinoline
CID 804795
5-Methyl-1-[(3-nitrophenyl)methyl]-3-(piperidin-1-ylmethyl)indole
CID 145968031
N,9-dimethyl-N-(2-methylquinolin-4-yl)-6-nitrocarbazol-3-amine
CID 150525792

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole?
The IUPAC name of 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole (CID 140535943) is 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole.
What is the SMILES notation for 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole?
The canonical SMILES for 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole is C=C(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1.
What is the InChIKey of 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole?
The InChIKey is SEJWNKFWNPPZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2/c1-24(2)31-22-25(20-21-35-31)33-30-23-29(38(39)40)18-19-32(30)37(36-33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23H,1H2,2H3.
What are the key properties of 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole?
5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole has a molecular weight of 522.61 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole is sourced from PubChem (CID 140535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).