2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C98H77BO2 — CID 157219172

IUPAC2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C.Cc1ccc2c3ccccc3c3ccc(C)cc3c2c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c5ccccc5c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H36.C24H25BO2.C20H16/c1-5-15-37(16-6-1)43-29-44(38-17-7-2-8-18-38)32-47(31-43)41-25-27-51-49-23-13-14-24-50(49)52-28-26-42(36-54(52)53(51)35-41)48-33-45(39-19-9-3-10-20-39)30-46(34-48)40-21-11-4-12-22-40;1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;1-13-7-9-17-15-5-3-4-6-16(15)18-10-8-14(2)12-20(18)19(17)11-13/h1-36H;5-17H,1-4H3;3-12H,1-2H3
InChIKeyASTWUTHRYBKYRQ-UHFFFAOYSA-N
MW1297.50 g/mol
LogP26.23
Rot. Bonds9

About 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157219172) has the molecular formula C98H77BO2 and a molecular weight of 1297.50 g/mol. Its IUPAC name is 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157219172
Molecular FormulaC98H77BO2
Molecular Weight1297.50 g/mol
Exact Mass1296.60
IUPAC Name2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C.Cc1ccc2c3ccccc3c3ccc(C)cc3c2c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c5ccccc5c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H36.C24H25BO2.C20H16/c1-5-15-37(16-6-1)43-29-44(38-17-7-2-8-18-38)32-47(31-43)41-25-27-51-49-23-13-14-24-50(49)52-28-26-42(36-54(52)53(51)35-41)48-33-45(39-19-9-3-10-20-39)30-46(34-48)40-21-11-4-12-22-40;1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;1-13-7-9-17-15-5-3-4-6-16(15)18-10-8-14(2)12-20(18)19(17)11-13/h1-36H;5-17H,1-4H3;3-12H,1-2H3
InChIKeyASTWUTHRYBKYRQ-UHFFFAOYSA-N
XLogP26.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.50
LogP ≤ 526.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene
CID 123700713
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole
CID 157136442
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355

Frequently Asked Questions

What is the IUPAC name of 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157219172) is 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C.Cc1ccc2c3ccccc3c3ccc(C)cc3c2c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c5ccccc5c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5c4c3)c2)cc1.
What is the InChIKey of 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ASTWUTHRYBKYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36.C24H25BO2.C20H16/c1-5-15-37(16-6-1)43-29-44(38-17-7-2-8-18-38)32-47(31-43)41-25-27-51-49-23-13-14-24-50(49)52-28-26-42(36-54(52)53(51)35-41)48-33-45(39-19-9-3-10-20-39)30-46(34-48)40-21-11-4-12-22-40;1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;1-13-7-9-17-15-5-3-4-6-16(15)18-10-8-14(2)12-20(18)19(17)11-13/h1-36H;5-17H,1-4H3;3-12H,1-2H3.
What are the key properties of 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1297.50 g/mol, XLogP of 26.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157219172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).