2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C58H60B2F4O4 — CID 158081120

IUPAC2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)C=CC(C)(c2c(F)c(F)c(C3(C)C=CC(C)(c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)C=C3)c(F)c2F)C=C1
InChIInChI=1S/C58H60B2F4O4/c1-51(2)52(3,4)66-59(65-51)43-25-17-39(18-26-43)37-13-21-41(22-14-37)55(9)29-33-57(11,34-30-55)45-47(61)49(63)46(50(64)48(45)62)58(12)35-31-56(10,32-36-58)42-23-15-38(16-24-42)40-19-27-44(28-20-40)60-67-53(5,6)54(7,8)68-60/h13-36H,1-12H3
InChIKeyKCXNKUVUSODODY-UHFFFAOYSA-N
MW918.73 g/mol
LogP12.86
Rot. Bonds8

About 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158081120) has the molecular formula C58H60B2F4O4 and a molecular weight of 918.73 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158081120
Molecular FormulaC58H60B2F4O4
Molecular Weight918.73 g/mol
Exact Mass918.46
IUPAC Name2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)C=CC(C)(c2c(F)c(F)c(C3(C)C=CC(C)(c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)C=C3)c(F)c2F)C=C1
InChIInChI=1S/C58H60B2F4O4/c1-51(2)52(3,4)66-59(65-51)43-25-17-39(18-26-43)37-13-21-41(22-14-37)55(9)29-33-57(11,34-30-55)45-47(61)49(63)46(50(64)48(45)62)58(12)35-31-56(10,32-36-58)42-23-15-38(16-24-42)40-19-27-44(28-20-40)60-67-53(5,6)54(7,8)68-60/h13-36H,1-12H3
InChIKeyKCXNKUVUSODODY-UHFFFAOYSA-N
XLogP12.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.73
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158081120) is 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)C=CC(C)(c2c(F)c(F)c(C3(C)C=CC(C)(c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)C=C3)c(F)c2F)C=C1.
What is the InChIKey of 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KCXNKUVUSODODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60B2F4O4/c1-51(2)52(3,4)66-59(65-51)43-25-17-39(18-26-43)37-13-21-41(22-14-37)55(9)29-33-57(11,34-30-55)45-47(61)49(63)46(50(64)48(45)62)58(12)35-31-56(10,32-36-58)42-23-15-38(16-24-42)40-19-27-44(28-20-40)60-67-53(5,6)54(7,8)68-60/h13-36H,1-12H3.
What are the key properties of 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 918.73 g/mol, XLogP of 12.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[1,4-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclohexa-2,5-dien-1-yl]-2,3,5,6-tetrafluorophenyl]-1,4-dimethylcyclohexa-2,5-dien-1-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158081120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).