4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C62H66B2N2O4 — CID 58789444

IUPAC4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc3ccc(-c4ccc5nc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6)cc(-c6ccc(C(C)(C)C)cc6)c5c4)cc23)cc1
InChIInChI=1S/C62H66B2N2O4/c1-57(2,3)45-25-15-39(16-26-45)49-37-55(41-19-29-47(30-20-41)63-67-59(7,8)60(9,10)68-63)65-53-33-23-43(35-51(49)53)44-24-34-54-52(36-44)50(40-17-27-46(28-18-40)58(4,5)6)38-56(66-54)42-21-31-48(32-22-42)64-69-61(11,12)62(13,14)70-64/h15-38H,1-14H3
InChIKeyKBINTODRPLRXAJ-UHFFFAOYSA-N
MW924.84 g/mol
LogP14.31
Rot. Bonds7

About 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 58789444) has the molecular formula C62H66B2N2O4 and a molecular weight of 924.84 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID58789444
Molecular FormulaC62H66B2N2O4
Molecular Weight924.84 g/mol
Exact Mass924.52
IUPAC Name4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc3ccc(-c4ccc5nc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6)cc(-c6ccc(C(C)(C)C)cc6)c5c4)cc23)cc1
InChIInChI=1S/C62H66B2N2O4/c1-57(2,3)45-25-15-39(16-26-45)49-37-55(41-19-29-47(30-20-41)63-67-59(7,8)60(9,10)68-63)65-53-33-23-43(35-51(49)53)44-24-34-54-52(36-44)50(40-17-27-46(28-18-40)58(4,5)6)38-56(66-54)42-21-31-48(32-22-42)64-69-61(11,12)62(13,14)70-64/h15-38H,1-14H3
InChIKeyKBINTODRPLRXAJ-UHFFFAOYSA-N
XLogP14.31
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.84
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 58789444) is 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC(C)(C)c1ccc(-c2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc3ccc(-c4ccc5nc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6)cc(-c6ccc(C(C)(C)C)cc6)c5c4)cc23)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is KBINTODRPLRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66B2N2O4/c1-57(2,3)45-25-15-39(16-26-45)49-37-55(41-19-29-47(30-20-41)63-67-59(7,8)60(9,10)68-63)65-53-33-23-43(35-51(49)53)44-24-34-54-52(36-44)50(40-17-27-46(28-18-40)58(4,5)6)38-56(66-54)42-21-31-48(32-22-42)64-69-61(11,12)62(13,14)70-64/h15-38H,1-14H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 924.84 g/mol, XLogP of 14.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 58789444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).