ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane

C33H39BO2 — CID 142425283

IUPACethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(/C=C(\C=C/C)c1cccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1)c1ccccc1.CC
InChIInChI=1S/C31H33BO2.C2H6/c1-7-13-25(20-23(2)24-14-9-8-10-15-24)26-16-11-17-27(21-26)28-18-12-19-29(22-28)32-33-30(3,4)31(5,6)34-32;1-2/h7-22H,2H2,1,3-6H3;1-2H3/b13-7-,25-20+;
InChIKeyDJBZTWABENIDFO-MYVVAUOWSA-N
MW478.49 g/mol
LogP8.35
Rot. Bonds6

About ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 142425283) has the molecular formula C33H39BO2 and a molecular weight of 478.49 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID142425283
Molecular FormulaC33H39BO2
Molecular Weight478.49 g/mol
Exact Mass478.30
IUPAC Nameethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(/C=C(\C=C/C)c1cccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1)c1ccccc1.CC
InChIInChI=1S/C31H33BO2.C2H6/c1-7-13-25(20-23(2)24-14-9-8-10-15-24)26-16-11-17-27(21-26)28-18-12-19-29(22-28)32-33-30(3,4)31(5,6)34-32;1-2/h7-22H,2H2,1,3-6H3;1-2H3/b13-7-,25-20+;
InChIKeyDJBZTWABENIDFO-MYVVAUOWSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145390884
2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane (CID 142425283) is ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane is C=C(/C=C(\C=C/C)c1cccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1)c1ccccc1.CC.
What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is DJBZTWABENIDFO-MYVVAUOWSA-N. The full InChI is InChI=1S/C31H33BO2.C2H6/c1-7-13-25(20-23(2)24-14-9-8-10-15-24)26-16-11-17-27(21-26)28-18-12-19-29(22-28)32-33-30(3,4)31(5,6)34-32;1-2/h7-22H,2H2,1,3-6H3;1-2H3/b13-7-,25-20+;.
What are the key properties of ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane?
ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 478.49 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 142425283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).