2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene

C108H70BBrO2 — CID 161175720

IUPAC2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
SMILESBrc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C54H34.C30H21BO2.C24H15Br/c1-2-14-36-31-39(28-27-35(36)13-1)37-15-11-17-41(32-37)53-48-23-7-9-25-50(48)54(51-26-10-8-24-49(51)53)42-18-12-16-38(33-42)40-29-30-47-45-21-4-3-19-43(45)44-20-5-6-22-46(44)52(47)34-40;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-34H;1-19,32-33H;1-15H
InChIKeyURTWXTNDDQPGAI-UHFFFAOYSA-N
MW1490.46 g/mol
LogP29.01
Rot. Bonds8

About 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene

2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene (PubChem CID 161175720) has the molecular formula C108H70BBrO2 and a molecular weight of 1490.46 g/mol. Its IUPAC name is 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene.

Molecular Properties

Compound Name2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
PubChem CID161175720
Molecular FormulaC108H70BBrO2
Molecular Weight1490.46 g/mol
Exact Mass1488.47
IUPAC Name2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
SMILESBrc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C54H34.C30H21BO2.C24H15Br/c1-2-14-36-31-39(28-27-35(36)13-1)37-15-11-17-41(32-37)53-48-23-7-9-25-50(48)54(51-26-10-8-24-49(51)53)42-18-12-16-38(33-42)40-29-30-47-45-21-4-3-19-43(45)44-20-5-6-22-46(44)52(47)34-40;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-34H;1-19,32-33H;1-15H
InChIKeyURTWXTNDDQPGAI-UHFFFAOYSA-N
XLogP29.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.46
LogP ≤ 529.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583027
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
2-(3-bromophenyl)dibenzofuran;[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160536031
2-[10-[7-(3-phenylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123307782
9-bromo-10-(3-naphthalen-2-ylphenyl)anthracene
CID 59523782
2-[10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123954707
9-(7-naphthalen-2-ylnaphthalen-2-yl)-10-(3-naphthalen-2-ylphenyl)anthracene
CID 140927427
9-bromo-10-naphthalen-2-ylanthracene;9-(4-bromophenyl)-10-naphthalen-2-ylanthracene;9-naphthalen-2-ylanthracene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid
CID 159162204
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The IUPAC name of 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene (CID 161175720) is 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene.
What is the SMILES notation for 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The canonical SMILES for 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene is Brc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3ccccc23)c1.
What is the InChIKey of 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The InChIKey is URTWXTNDDQPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34.C30H21BO2.C24H15Br/c1-2-14-36-31-39(28-27-35(36)13-1)37-15-11-17-41(32-37)53-48-23-7-9-25-50(48)54(51-26-10-8-24-49(51)53)42-18-12-16-38(33-42)40-29-30-47-45-21-4-3-19-43(45)44-20-5-6-22-46(44)52(47)34-40;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-34H;1-19,32-33H;1-15H.
What are the key properties of 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene has a molecular weight of 1490.46 g/mol, XLogP of 29.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene is sourced from PubChem (CID 161175720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).