2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

C104H78BBrO2 — CID 161045920

About 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (PubChem CID 161045920) has the molecular formula C104H78BBrO2 and a molecular weight of 1450.48 g/mol. Its IUPAC name is 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
• PubChem CID: 161045920
• Molecular Formula: C104H78BBrO2
• Molecular Weight: 1450.48 g/mol
• Exact Mass: 1448.53
• IUPAC Name: 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c3ccccc3c3ccccc3c2c1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc34)cc21
• InChI: InChI=1S/C62H44.C24H23BO2.C18H11Br/c1-61(2)55-23-13-11-19-46(55)48-30-27-39(35-57(48)61)59-50-21-9-10-22-51(50)60(40-28-31-49-47-20-12-14-24-56(47)62(3,4)58(49)36-40)54-34-38(26-32-52(54)59)37-25-29-45-43-17-6-5-15-41(43)42-16-7-8-18-44(42)53(45)33-37;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h5-36H,1-4H3;5-15H,1-4H3;1-11H
• InChIKey: UBMQOLRMBAVRDL-UHFFFAOYSA-N
• XLogP: 28.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.48
LogP ≤ 5	28.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (CID 161045920) is 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is Brc1ccc2c3ccccc3c3ccccc3c2c1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc34)cc21.

What is the InChIKey of 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The InChIKey is UBMQOLRMBAVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44.C24H23BO2.C18H11Br/c1-61(2)55-23-13-11-19-46(55)48-30-27-39(35-57(48)61)59-50-21-9-10-22-51(50)60(40-28-31-49-47-20-12-14-24-56(47)62(3,4)58(49)36-40)54-34-38(26-32-52(54)59)37-25-29-45-43-17-6-5-15-41(43)42-16-7-8-18-44(42)53(45)33-37;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h5-36H,1-4H3;5-15H,1-4H3;1-11H.

What are the key properties of 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane has a molecular weight of 1450.48 g/mol, XLogP of 28.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 161045920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).