3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole

C37H34BN3O2 — CID 140616712

IUPAC3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole
SMILESCC1(C)OOB(c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C37H34BN3O2/c1-35(2)36(3,4)42-43-38(35)31-20-21-33-32(26-31)34(27-22-24-39-25-23-27)40-41(33)37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-26H,1-4H3
InChIKeyNVRMPAFJJZPYCN-UHFFFAOYSA-N
MW563.51 g/mol
LogP7.66
Rot. Bonds6

About 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole

3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole (PubChem CID 140616712) has the molecular formula C37H34BN3O2 and a molecular weight of 563.51 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole.

Molecular Properties

Compound Name3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole
PubChem CID140616712
Molecular FormulaC37H34BN3O2
Molecular Weight563.51 g/mol
Exact Mass563.27
IUPAC Name3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole
SMILESCC1(C)OOB(c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C37H34BN3O2/c1-35(2)36(3,4)42-43-38(35)31-20-21-33-32(26-31)34(27-22-24-39-25-23-27)40-41(33)37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-26H,1-4H3
InChIKeyNVRMPAFJJZPYCN-UHFFFAOYSA-N
XLogP7.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Ethyl-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10850308
(3-Methyl-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10635415
1,2,3,4-tetramethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine
CID 946227
4-(3,5-Dimethyl-1-phenylpyrazol-4-yl)quinoline
CID 70696128
4-(4-Methyl-3-pyridinyl)-1-phenylindazole
CID 127033243
3-Phenyl-1-(pyridin-2-ylmethyl)indazole
CID 73504782
2H-Pyrazolo(4,3-c)quinoline, 2,3-diphenyl-
CID 13573270
2-(propan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 148212073
3-(1,3-Diphenyl-1H-pyrazol-5-yl)-1-methyl-1H-indole
CID 631618
2-benzyl-1,3,4,8-tetramethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine
CID 934214
1,3-diphenyl-1H-pyrazolo[4,3-c]quinoline
CID 6621827
6,7-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 155858898

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole?
The IUPAC name of 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole (CID 140616712) is 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole.
What is the SMILES notation for 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole?
The canonical SMILES for 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole is CC1(C)OOB(c2ccc3c(c2)c(-c2ccncc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole?
The InChIKey is NVRMPAFJJZPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BN3O2/c1-35(2)36(3,4)42-43-38(35)31-20-21-33-32(26-31)34(27-22-24-39-25-23-27)40-41(33)37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-26H,1-4H3.
What are the key properties of 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole?
3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole has a molecular weight of 563.51 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-(4,4,5,5-tetramethyldioxaborolan-3-yl)-1-tritylindazole is sourced from PubChem (CID 140616712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).