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

C46H56B2O8 — CID 72771109

IUPAC2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=C[C@@](OC)(c2ccc([C@]3(OC)C=C[C@](OC)(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C46H56B2O8/c1-39(2)40(3,4)54-47(53-39)37-21-17-35(18-22-37)45(51-11)29-25-43(49-9,26-30-45)33-13-15-34(16-14-33)44(50-10)27-31-46(52-12,32-28-44)36-19-23-38(24-20-36)48-55-41(5,6)42(7,8)56-48/h13-32H,1-12H3/t43-,44-,45+,46+
InChIKeyIFVBHFZTSSRVQA-DIEQSQPLSA-N
MW758.57 g/mol
LogP7.30
Rot. Bonds10

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

2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 72771109) has the molecular formula C46H56B2O8 and a molecular weight of 758.57 g/mol. Its IUPAC name is 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID72771109
Molecular FormulaC46H56B2O8
Molecular Weight758.57 g/mol
Exact Mass758.42
IUPAC Name2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=C[C@@](OC)(c2ccc([C@]3(OC)C=C[C@](OC)(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C46H56B2O8/c1-39(2)40(3,4)54-47(53-39)37-21-17-35(18-22-37)45(51-11)29-25-43(49-9,26-30-45)33-13-15-34(16-14-33)44(50-10)27-31-46(52-12,32-28-44)36-19-23-38(24-20-36)48-55-41(5,6)42(7,8)56-48/h13-32H,1-12H3/t43-,44-,45+,46+
InChIKeyIFVBHFZTSSRVQA-DIEQSQPLSA-N
XLogP7.30
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.57
LogP ≤ 57.30
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-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

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
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
CID 167313197
3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
CID 90042187
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
N-(4-ethenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 142373817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 72771109) is 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-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-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CO[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C=C[C@@](OC)(c2ccc([C@]3(OC)C=C[C@](OC)(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C=C3)cc2)C=C1.
What is the InChIKey of 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IFVBHFZTSSRVQA-DIEQSQPLSA-N. The full InChI is InChI=1S/C46H56B2O8/c1-39(2)40(3,4)54-47(53-39)37-21-17-35(18-22-37)45(51-11)29-25-43(49-9,26-30-45)33-13-15-34(16-14-33)44(50-10)27-31-46(52-12,32-28-44)36-19-23-38(24-20-36)48-55-41(5,6)42(7,8)56-48/h13-32H,1-12H3/t43-,44-,45+,46+.
What are the key properties of 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 758.57 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1,4-dimethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,5-dien-1-yl]phenyl]-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 72771109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).