2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole

C21H25BN2O2 — CID 101267745

IUPAC2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole
SMILESCC1(C)OB(c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)OC1(C)C
InChIInChI=1S/C21H25BN2O2/c1-20(2)21(3,4)26-22(25-20)16-11-9-15(10-12-16)19(17-7-5-13-23-17)18-8-6-14-24-18/h5-14,19,23-24H,1-4H3
InChIKeyUSFNUJSTDMBUDT-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.82
Rot. Bonds4

About 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole

2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole (PubChem CID 101267745) has the molecular formula C21H25BN2O2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole
PubChem CID101267745
Molecular FormulaC21H25BN2O2
Molecular Weight348.26 g/mol
Exact Mass348.20
IUPAC Name2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole
SMILESCC1(C)OB(c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)OC1(C)C
InChIInChI=1S/C21H25BN2O2/c1-20(2)21(3,4)26-22(25-20)16-11-9-15(10-12-16)19(17-7-5-13-23-17)18-8-6-14-24-18/h5-14,19,23-24H,1-4H3
InChIKeyUSFNUJSTDMBUDT-UHFFFAOYSA-N
XLogP3.82
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
CID 178071001
CID 178071001
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]furan-2-yl]methyl]-1H-pyrrole
CID 11237190
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 135997587

Frequently Asked Questions

What is the IUPAC name of 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole?
The IUPAC name of 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole (CID 101267745) is 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole.
What is the SMILES notation for 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole?
The canonical SMILES for 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole is CC1(C)OB(c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)OC1(C)C.
What is the InChIKey of 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole?
The InChIKey is USFNUJSTDMBUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2/c1-20(2)21(3,4)26-22(25-20)16-11-9-15(10-12-16)19(17-7-5-13-23-17)18-8-6-14-24-18/h5-14,19,23-24H,1-4H3.
What are the key properties of 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole?
2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole has a molecular weight of 348.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole is sourced from PubChem (CID 101267745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).