4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane

C38H42B2O4 — CID 177481302

IUPAC4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(/C=C\c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C38H42B2O4/c1-35(2)36(3,4)42-39(41-35)33-23-19-31(20-24-33)29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)32-21-25-34(26-22-32)40-43-37(5,6)38(7,8)44-40/h9-26H,1-8H3/b10-9-
InChIKeyZQQRQCOBMIUSSK-KTKRTIGZSA-N
MW584.37 g/mol
LogP7.79
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 177481302) has the molecular formula C38H42B2O4 and a molecular weight of 584.37 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID177481302
Molecular FormulaC38H42B2O4
Molecular Weight584.37 g/mol
Exact Mass584.33
IUPAC Name4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(/C=C\c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C38H42B2O4/c1-35(2)36(3,4)42-39(41-35)33-23-19-31(20-24-33)29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)32-21-25-34(26-22-32)40-43-37(5,6)38(7,8)44-40/h9-26H,1-8H3/b10-9-
InChIKeyZQQRQCOBMIUSSK-KTKRTIGZSA-N
XLogP7.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.37
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile
CID 168550648
2-[4-(4-bromobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170498438
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane (CID 177481302) is 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(/C=C\c4ccc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)cc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZQQRQCOBMIUSSK-KTKRTIGZSA-N. The full InChI is InChI=1S/C38H42B2O4/c1-35(2)36(3,4)42-39(41-35)33-23-19-31(20-24-33)29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)32-21-25-34(26-22-32)40-43-37(5,6)38(7,8)44-40/h9-26H,1-8H3/b10-9-.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 584.37 g/mol, XLogP of 7.79, 6 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-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177481302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).