N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine

C33H34BN3O2 — CID 174124984

IUPACN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C33H34BN3O2/c1-31(2)32(3,4)39-34(38-31)27-21-22-29-28(23-27)30(35-5)36-37(29)33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-23H,1-5H3,(H,35,36)
InChIKeyDFPIWVBWIZUIMM-UHFFFAOYSA-N
MW515.47 g/mol
LogP6.22
Rot. Bonds6

About N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine

N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine (PubChem CID 174124984) has the molecular formula C33H34BN3O2 and a molecular weight of 515.47 g/mol. Its IUPAC name is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine.

Molecular Properties

Compound NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine
PubChem CID174124984
Molecular FormulaC33H34BN3O2
Molecular Weight515.47 g/mol
Exact Mass515.27
IUPAC NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C33H34BN3O2/c1-31(2)32(3,4)39-34(38-31)27-21-22-29-28(23-27)30(35-5)36-37(29)33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-23H,1-5H3,(H,35,36)
InChIKeyDFPIWVBWIZUIMM-UHFFFAOYSA-N
XLogP6.22
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,1-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 77231420
[4-[3-(methylamino)-1-tritylindazol-5-yl]phenyl]methanol
CID 170248340
6-chloro-N-methyl-1-tritylpyrazolo[4,3-c]pyridin-3-amine
CID 118272406
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole
CID 169106746
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
5-nitro-N,1-ditritylindazol-3-amine
CID 142710416
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
CID 170248462
5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
CID 176917203

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine?
The IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine (CID 174124984) is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine.
What is the SMILES notation for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine?
The canonical SMILES for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine is CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine?
The InChIKey is DFPIWVBWIZUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BN3O2/c1-31(2)32(3,4)39-34(38-31)27-21-22-29-28(23-27)30(35-5)36-37(29)33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-23H,1-5H3,(H,35,36).
What are the key properties of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine?
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine has a molecular weight of 515.47 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-amine is sourced from PubChem (CID 174124984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).