5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine

C58H61BN2O2 — CID 142521098

IUPAC5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
SMILESCc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C58H61BN2O2/c1-37-29-52(40-25-26-50-51(33-40)56(7,8)36-55(50,5)6)61-35-49(37)48-20-16-15-19-47(48)42-30-41(31-44(32-42)59-62-57(9,10)58(11,12)63-59)46-18-14-13-17-45(46)38-21-23-39(24-22-38)53-34-43(27-28-60-53)54(2,3)4/h13-35H,36H2,1-12H3
InChIKeyNGNCVWSNJISQMO-UHFFFAOYSA-N
MW828.95 g/mol
LogP14.34
Rot. Bonds7

About 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine

5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine (PubChem CID 142521098) has the molecular formula C58H61BN2O2 and a molecular weight of 828.95 g/mol. Its IUPAC name is 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine.

Molecular Properties

Compound Name5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
PubChem CID142521098
Molecular FormulaC58H61BN2O2
Molecular Weight828.95 g/mol
Exact Mass828.48
IUPAC Name5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
SMILESCc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C58H61BN2O2/c1-37-29-52(40-25-26-50-51(33-40)56(7,8)36-55(50,5)6)61-35-49(37)48-20-16-15-19-47(48)42-30-41(31-44(32-42)59-62-57(9,10)58(11,12)63-59)46-18-14-13-17-45(46)38-21-23-39(24-22-38)53-34-43(27-28-60-53)54(2,3)4/h13-35H,36H2,1-12H3
InChIKeyNGNCVWSNJISQMO-UHFFFAOYSA-N
XLogP14.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine?
The IUPAC name of 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine (CID 142521098) is 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine.
What is the SMILES notation for 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine?
The canonical SMILES for 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine is Cc1cc(-c2ccc3c(c2)C(C)(C)CC3(C)C)ncc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1.
What is the InChIKey of 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine?
The InChIKey is NGNCVWSNJISQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61BN2O2/c1-37-29-52(40-25-26-50-51(33-40)56(7,8)36-55(50,5)6)61-35-49(37)48-20-16-15-19-47(48)42-30-41(31-44(32-42)59-62-57(9,10)58(11,12)63-59)46-18-14-13-17-45(46)38-21-23-39(24-22-38)53-34-43(27-28-60-53)54(2,3)4/h13-35H,36H2,1-12H3.
What are the key properties of 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine?
5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine has a molecular weight of 828.95 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine is sourced from PubChem (CID 142521098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).