2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane

C175H129BBr6O2 — CID 161298652

IUPAC2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1cc2c3cc(Br)c(Br)cc3c3cc(Br)c(Br)cc3c2cc1Br.Cc1ccc(-c2cc3c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c3cc2-c2ccc(C)c(-c3cccc(-c4ccccc4)c3)c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C132H96.C25H27BO2.C18H6Br6/c1-85-55-61-109(73-115(85)103-49-25-43-97(67-103)91-31-13-7-14-32-91)121-79-127-128(80-122(121)110-62-56-86(2)116(74-110)104-50-26-44-98(68-104)92-33-15-8-16-34-92)130-82-124(112-64-58-88(4)118(76-112)106-52-28-46-100(70-106)94-37-19-10-20-38-94)126(114-66-60-90(6)120(78-114)108-54-30-48-102(72-108)96-41-23-12-24-42-96)84-132(130)131-83-125(113-65-59-89(5)119(77-113)107-53-29-47-101(71-107)95-39-21-11-22-40-95)123(81-129(127)131)111-63-57-87(3)117(75-111)105-51-27-45-99(69-105)93-35-17-9-18-36-93;1-18-14-15-22(26-27-24(2,3)25(4,5)28-26)17-23(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11/h7-84H,1-6H3;6-17H,1-5H3;1-6H
InChIKeyVHHSHYJYSAPLJW-UHFFFAOYSA-N
MW2754.19 g/mol
LogP52.35
Rot. Bonds21

About 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane

2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 161298652) has the molecular formula C175H129BBr6O2 and a molecular weight of 2754.19 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane
PubChem CID161298652
Molecular FormulaC175H129BBr6O2
Molecular Weight2754.19 g/mol
Exact Mass2746.52
IUPAC Name2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1cc2c3cc(Br)c(Br)cc3c3cc(Br)c(Br)cc3c2cc1Br.Cc1ccc(-c2cc3c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c3cc2-c2ccc(C)c(-c3cccc(-c4ccccc4)c3)c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C132H96.C25H27BO2.C18H6Br6/c1-85-55-61-109(73-115(85)103-49-25-43-97(67-103)91-31-13-7-14-32-91)121-79-127-128(80-122(121)110-62-56-86(2)116(74-110)104-50-26-44-98(68-104)92-33-15-8-16-34-92)130-82-124(112-64-58-88(4)118(76-112)106-52-28-46-100(70-106)94-37-19-10-20-38-94)126(114-66-60-90(6)120(78-114)108-54-30-48-102(72-108)96-41-23-12-24-42-96)84-132(130)131-83-125(113-65-59-89(5)119(77-113)107-53-29-47-101(71-107)95-39-21-11-22-40-95)123(81-129(127)131)111-63-57-87(3)117(75-111)105-51-27-45-99(69-105)93-35-17-9-18-36-93;1-18-14-15-22(26-27-24(2,3)25(4,5)28-26)17-23(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11/h7-84H,1-6H3;6-17H,1-5H3;1-6H
InChIKeyVHHSHYJYSAPLJW-UHFFFAOYSA-N
XLogP52.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002754.19
LogP ≤ 552.35
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'}

Analyze 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157477804
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-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
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
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171736781
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane (CID 161298652) is 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane is Brc1cc2c3cc(Br)c(Br)cc3c3cc(Br)c(Br)cc3c2cc1Br.Cc1ccc(-c2cc3c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c4cc(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)c(-c5ccc(C)c(-c6cccc(-c7ccccc7)c6)c5)cc4c3cc2-c2ccc(C)c(-c3cccc(-c4ccccc4)c3)c2)cc1-c1cccc(-c2ccccc2)c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is VHHSHYJYSAPLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H96.C25H27BO2.C18H6Br6/c1-85-55-61-109(73-115(85)103-49-25-43-97(67-103)91-31-13-7-14-32-91)121-79-127-128(80-122(121)110-62-56-86(2)116(74-110)104-50-26-44-98(68-104)92-33-15-8-16-34-92)130-82-124(112-64-58-88(4)118(76-112)106-52-28-46-100(70-106)94-37-19-10-20-38-94)126(114-66-60-90(6)120(78-114)108-54-30-48-102(72-108)96-41-23-12-24-42-96)84-132(130)131-83-125(113-65-59-89(5)119(77-113)107-53-29-47-101(71-107)95-39-21-11-22-40-95)123(81-129(127)131)111-63-57-87(3)117(75-111)105-51-27-45-99(69-105)93-35-17-9-18-36-93;1-18-14-15-22(26-27-24(2,3)25(4,5)28-26)17-23(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11/h7-84H,1-6H3;6-17H,1-5H3;1-6H.
What are the key properties of 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane?
2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 2754.19 g/mol, XLogP of 52.35, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexabromotriphenylene;2,3,6,7,10,11-hexakis[4-methyl-3-(3-phenylphenyl)phenyl]triphenylene;4,4,5,5-tetramethyl-2-[4-methyl-3-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161298652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).