2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid

C92H63BBr2O2 — CID 158947879

IUPAC2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid
SMILESBrc1ccc2c(-c3ccccc3)c(Br)ccc2c1-c1ccccc1.OB(O)c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc3c(-c4ccccc4)c(-c4ccc(-c5ccc6ccccc6c5)cc4)ccc23)cc1
InChIInChI=1S/C54H36.C22H14Br2.C16H13BO2/c1-3-13-43(14-4-1)53-49(41-25-19-39(20-26-41)47-29-23-37-11-7-9-17-45(37)35-47)31-34-52-51(53)33-32-50(54(52)44-15-5-2-6-16-44)42-27-21-40(22-28-42)48-30-24-38-12-8-10-18-46(38)36-48;23-19-13-12-18-17(21(19)15-7-3-1-4-8-15)11-14-20(24)22(18)16-9-5-2-6-10-16;18-17(19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-36H;1-14H;1-11,18-19H
InChIKeyJLAZCWQHZPRJKJ-UHFFFAOYSA-N
MW1371.13 g/mol
LogP25.03
Rot. Bonds10

About 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid

2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid (PubChem CID 158947879) has the molecular formula C92H63BBr2O2 and a molecular weight of 1371.13 g/mol. Its IUPAC name is 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid
PubChem CID158947879
Molecular FormulaC92H63BBr2O2
Molecular Weight1371.13 g/mol
Exact Mass1368.33
IUPAC Name2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid
SMILESBrc1ccc2c(-c3ccccc3)c(Br)ccc2c1-c1ccccc1.OB(O)c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc3c(-c4ccccc4)c(-c4ccc(-c5ccc6ccccc6c5)cc4)ccc23)cc1
InChIInChI=1S/C54H36.C22H14Br2.C16H13BO2/c1-3-13-43(14-4-1)53-49(41-25-19-39(20-26-41)47-29-23-37-11-7-9-17-45(37)35-47)31-34-52-51(53)33-32-50(54(52)44-15-5-2-6-16-44)42-27-21-40(22-28-42)48-30-24-38-12-8-10-18-46(38)36-48;23-19-13-12-18-17(21(19)15-7-3-1-4-8-15)11-14-20(24)22(18)16-9-5-2-6-10-16;18-17(19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-36H;1-14H;1-11,18-19H
InChIKeyJLAZCWQHZPRJKJ-UHFFFAOYSA-N
XLogP25.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001371.13
LogP ≤ 525.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5,6-diphenylnaphthalen-2-yl)boronic acid
CID 150248709
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
CID 161047613
N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527339
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
2-naphthalen-2-yl-6,9,10-triphenylanthracene
CID 59342692
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388
9-(5-naphthalen-2-yl-2-phenylphenyl)-10-(4-phenylphenyl)anthracene
CID 176775937
N-[4-[3-[3-[4-[4-[4-(4-naphthalen-2-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]anilino]phenyl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167265702
N-[4-(1,6-diphenylnaphthalen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(3-phenylphenyl)aniline
CID 175615765
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9-[7-naphthalen-2-yl-8-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-10-phenylanthracene
CID 144837172

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid?
The IUPAC name of 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid (CID 158947879) is 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid.
What is the SMILES notation for 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid?
The canonical SMILES for 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid is Brc1ccc2c(-c3ccccc3)c(Br)ccc2c1-c1ccccc1.OB(O)c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc3c(-c4ccccc4)c(-c4ccc(-c5ccc6ccccc6c5)cc4)ccc23)cc1.
What is the InChIKey of 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid?
The InChIKey is JLAZCWQHZPRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36.C22H14Br2.C16H13BO2/c1-3-13-43(14-4-1)53-49(41-25-19-39(20-26-41)47-29-23-37-11-7-9-17-45(37)35-47)31-34-52-51(53)33-32-50(54(52)44-15-5-2-6-16-44)42-27-21-40(22-28-42)48-30-24-38-12-8-10-18-46(38)36-48;23-19-13-12-18-17(21(19)15-7-3-1-4-8-15)11-14-20(24)22(18)16-9-5-2-6-10-16;18-17(19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-36H;1-14H;1-11,18-19H.
What are the key properties of 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid?
2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid has a molecular weight of 1371.13 g/mol, XLogP of 25.03, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid is sourced from PubChem (CID 158947879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).