2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H33BO2 — CID 89348800

IUPAC2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C32H33BO2/c1-30(2,3)24-18-22-9-8-21-12-16-26(27-17-13-23(19-24)28(22)29(21)27)20-10-14-25(15-11-20)33-34-31(4,5)32(6,7)35-33/h8-19H,1-7H3
InChIKeyXEVUKLJPGHXWDU-UHFFFAOYSA-N
MW460.43 g/mol
LogP7.85
Rot. Bonds2

About 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 89348800) has the molecular formula C32H33BO2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID89348800
Molecular FormulaC32H33BO2
Molecular Weight460.43 g/mol
Exact Mass460.26
IUPAC Name2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C32H33BO2/c1-30(2,3)24-18-22-9-8-21-12-16-26(27-17-13-23(19-24)28(22)29(21)27)20-10-14-25(15-11-20)33-34-31(4,5)32(6,7)35-33/h8-19H,1-7H3
InChIKeyXEVUKLJPGHXWDU-UHFFFAOYSA-N
XLogP7.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
CID 158526891
2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine;2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine;2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine
CID 158187215
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 123649373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 89348800) is 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1cc2ccc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XEVUKLJPGHXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BO2/c1-30(2,3)24-18-22-9-8-21-12-16-26(27-17-13-23(19-24)28(22)29(21)27)20-10-14-25(15-11-20)33-34-31(4,5)32(6,7)35-33/h8-19H,1-7H3.
What are the key properties of 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 460.43 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 89348800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).