2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C70H74B2O8 — CID 162406096

IUPAC2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=CC(c2ccc(-c3ccc(C4(OC)C=CC(OC)(c5ccc(-c6ccc(C7C=CC(OC)(c8ccc(B9OC(C)(C)C(C)(C)O9)cc8)C=C7)cc6)cc5)C=C4)cc3)cc2)C=C1
InChIInChI=1S/C70H74B2O8/c1-63(2)64(3,4)78-71(77-63)61-33-29-59(30-34-61)67(73-9)41-37-55(38-42-67)51-17-13-49(14-18-51)53-21-25-57(26-22-53)69(75-11)45-47-70(76-12,48-46-69)58-27-23-54(24-28-58)50-15-19-52(20-16-50)56-39-43-68(74-10,44-40-56)60-31-35-62(36-32-60)72-79-65(5,6)66(7,8)80-72/h13-48,55-56H,1-12H3
InChIKeyIOGFUPHFHMTKLE-UHFFFAOYSA-N
MW1064.98 g/mol
LogP13.63
Rot. Bonds14

About 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162406096) has the molecular formula C70H74B2O8 and a molecular weight of 1064.98 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162406096
Molecular FormulaC70H74B2O8
Molecular Weight1064.98 g/mol
Exact Mass1064.56
IUPAC Name2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=CC(c2ccc(-c3ccc(C4(OC)C=CC(OC)(c5ccc(-c6ccc(C7C=CC(OC)(c8ccc(B9OC(C)(C)C(C)(C)O9)cc8)C=C7)cc6)cc5)C=C4)cc3)cc2)C=C1
InChIInChI=1S/C70H74B2O8/c1-63(2)64(3,4)78-71(77-63)61-33-29-59(30-34-61)67(73-9)41-37-55(38-42-67)51-17-13-49(14-18-51)53-21-25-57(26-22-53)69(75-11)45-47-70(76-12,48-46-69)58-27-23-54(24-28-58)50-15-19-52(20-16-50)56-39-43-68(74-10,44-40-56)60-31-35-62(36-32-60)72-79-65(5,6)66(7,8)80-72/h13-48,55-56H,1-12H3
InChIKeyIOGFUPHFHMTKLE-UHFFFAOYSA-N
XLogP13.63
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.98
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]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-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162406096) is 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=CC(c2ccc(-c3ccc(C4(OC)C=CC(OC)(c5ccc(-c6ccc(C7C=CC(OC)(c8ccc(B9OC(C)(C)C(C)(C)O9)cc8)C=C7)cc6)cc5)C=C4)cc3)cc2)C=C1.
What is the InChIKey of 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IOGFUPHFHMTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74B2O8/c1-63(2)64(3,4)78-71(77-63)61-33-29-59(30-34-61)67(73-9)41-37-55(38-42-67)51-17-13-49(14-18-51)53-21-25-57(26-22-53)69(75-11)45-47-70(76-12,48-46-69)58-27-23-54(24-28-58)50-15-19-52(20-16-50)56-39-43-68(74-10,44-40-56)60-31-35-62(36-32-60)72-79-65(5,6)66(7,8)80-72/h13-48,55-56H,1-12H3.
What are the key properties of 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1064.98 g/mol, XLogP of 13.63, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[1,4-dimethoxy-4-[4-[4-[4-methoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]cyclohexa-2,5-dien-1-yl]phenyl]phenyl]-1-methoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162406096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).