4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane

C26H26BNO4 — CID 67497421

IUPAC4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C26H26BNO4/c1-25(2)26(3,4)32-27(31-25)22-14-12-21(13-15-22)24(20-8-6-5-7-9-20)18-19-10-16-23(17-11-19)28(29)30/h5-18H,1-4H3
InChIKeyLUQZEBWUMAKDNT-UHFFFAOYSA-N
MW427.31 g/mol
LogP5.48
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 67497421) has the molecular formula C26H26BNO4 and a molecular weight of 427.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID67497421
Molecular FormulaC26H26BNO4
Molecular Weight427.31 g/mol
Exact Mass427.20
IUPAC Name4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C26H26BNO4/c1-25(2)26(3,4)32-27(31-25)22-14-12-21(13-15-22)24(20-8-6-5-7-9-20)18-19-10-16-23(17-11-19)28(29)30/h5-18H,1-4H3
InChIKeyLUQZEBWUMAKDNT-UHFFFAOYSA-N
XLogP5.48
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997
2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 170899741
1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100515
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
CID 177457171
2,3-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100524
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142733388
1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 10915147
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane (CID 67497421) is 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is LUQZEBWUMAKDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BNO4/c1-25(2)26(3,4)32-27(31-25)22-14-12-21(13-15-22)24(20-8-6-5-7-9-20)18-19-10-16-23(17-11-19)28(29)30/h5-18H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 427.31 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 67497421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).