5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate

C72H67BrN8O6 — CID 159236869

IUPAC5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
SMILESC.C.C.C.COC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C36H28N4O4.C32H23BrN4O2.4CH4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;1-22-19-23(17-18-34-22)31-27-20-28(33)30(37(38)39)21-29(27)36(35-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;;/h3-24H,1-2H3;2-21H,1H3;4*1H4/b19-18+;;;;;
InChIKeyKTOWVZFVLOVJDR-IAHLDHNBSA-N
MW1220.28 g/mol
LogP17.80
Rot. Bonds14

About 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate

5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (PubChem CID 159236869) has the molecular formula C72H67BrN8O6 and a molecular weight of 1220.28 g/mol. Its IUPAC name is 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Name5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
PubChem CID159236869
Molecular FormulaC72H67BrN8O6
Molecular Weight1220.28 g/mol
Exact Mass1218.44
IUPAC Name5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
SMILESC.C.C.C.COC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)ccn1
InChIInChI=1S/C36H28N4O4.C32H23BrN4O2.4CH4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;1-22-19-23(17-18-34-22)31-27-20-28(33)30(37(38)39)21-29(27)36(35-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;;/h3-24H,1-2H3;2-21H,1H3;4*1H4/b19-18+;;;;;
InChIKeyKTOWVZFVLOVJDR-IAHLDHNBSA-N
XLogP17.80
TPSA174.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.28
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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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Related Compounds

5-bromo-3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazole
CID 117680169
(E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoic acid
CID 118914361
(2E)-3-[3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazol-5-yl]prop-2-enoate
CID 118914362
methyl (2E)-3-[3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazol-5-yl]prop-2-enoate
CID 118924537
methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
CID 138559888
5-Bromo-6-nitro-1-tritylindazole;5-ethenyl-6-nitro-1-tritylindazole
CID 141703492
Methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
CID 151868564
methyl (E)-3-[6-nitro-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)indazol-5-yl]prop-2-enoate
CID 155166330
5-Bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;1-methyl-3-(2-methyl-4-pyridinyl)-6-nitro-5-prop-2-enylindazole;tributyl(prop-2-enyl)stannane
CID 157276866
5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate
CID 157334388
3-Bromo-5-methyl-6-nitro-1-tritylindazole;methane;5-methyl-6-nitro-3-pyridin-4-yl-1-tritylindazole;pyridin-4-ylboronic acid
CID 157924377
5-Bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;5-butyl-5-ethenylnonane;5-ethenyl-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole
CID 158323282

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The IUPAC name of 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate (CID 159236869) is 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate.
What is the SMILES notation for 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The canonical SMILES for 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is C.C.C.C.COC(=O)/C=C/c1cc2c(-c3ccnc(C)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c(Br)cc23)ccn1.
What is the InChIKey of 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
The InChIKey is KTOWVZFVLOVJDR-IAHLDHNBSA-N. The full InChI is InChI=1S/C36H28N4O4.C32H23BrN4O2.4CH4/c1-25-22-27(20-21-37-25)35-31-23-26(18-19-34(41)44-2)32(40(42)43)24-33(31)39(38-35)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;1-22-19-23(17-18-34-22)31-27-20-28(33)30(37(38)39)21-29(27)36(35-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;;/h3-24H,1-2H3;2-21H,1H3;4*1H4/b19-18+;;;;;.
What are the key properties of 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate?
5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate has a molecular weight of 1220.28 g/mol, XLogP of 17.80, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazole;methane;methyl (E)-3-[3-(2-methyl-4-pyridinyl)-6-nitro-1-tritylindazol-5-yl]prop-2-enoate is sourced from PubChem (CID 159236869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).