3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine

C112H77BBr2N8O2 — CID 157128470

IUPAC3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.OB(O)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cncc(-c6cccc(-c7cc(-c8cccc(-c9cccnc9)c8)cc(-c8cccc(-c9cccnc9)c8)c7)c6)c5)c4)c3)c2)c1
InChIInChI=1S/C73H49N5.C34H25BN2O2.C5H3Br2N/c1-11-50(62-23-7-27-74-44-62)31-54(15-1)66-37-67(55-16-2-12-51(32-55)63-24-8-28-75-45-63)40-70(39-66)58-19-5-21-60(35-58)72-43-73(49-78-48-72)61-22-6-20-59(36-61)71-41-68(56-17-3-13-52(33-56)64-25-9-29-76-46-64)38-69(42-71)57-18-4-14-53(34-57)65-26-10-30-77-47-65;38-35(39)34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30;6-4-1-5(7)3-8-2-4/h1-49H;1-23,38-39H;1-3H
InChIKeyAITWKTHXCQWZRP-UHFFFAOYSA-N
MW1737.52 g/mol
LogP27.76
Rot. Bonds18

About 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine

3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine (PubChem CID 157128470) has the molecular formula C112H77BBr2N8O2 and a molecular weight of 1737.52 g/mol. Its IUPAC name is 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine.

Molecular Properties

Compound Name3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine
PubChem CID157128470
Molecular FormulaC112H77BBr2N8O2
Molecular Weight1737.52 g/mol
Exact Mass1734.46
IUPAC Name3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.OB(O)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cncc(-c6cccc(-c7cc(-c8cccc(-c9cccnc9)c8)cc(-c8cccc(-c9cccnc9)c8)c7)c6)c5)c4)c3)c2)c1
InChIInChI=1S/C73H49N5.C34H25BN2O2.C5H3Br2N/c1-11-50(62-23-7-27-74-44-62)31-54(15-1)66-37-67(55-16-2-12-51(32-55)63-24-8-28-75-45-63)40-70(39-66)58-19-5-21-60(35-58)72-43-73(49-78-48-72)61-22-6-20-59(36-61)71-41-68(56-17-3-13-52(33-56)64-25-9-29-76-46-64)38-69(42-71)57-18-4-14-53(34-57)65-26-10-30-77-47-65;38-35(39)34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30;6-4-1-5(7)3-8-2-4/h1-49H;1-23,38-39H;1-3H
InChIKeyAITWKTHXCQWZRP-UHFFFAOYSA-N
XLogP27.76
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001737.52
LogP ≤ 527.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine with MolForge

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Related Compounds

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3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
4,4'-(3',4',5',6'-Tetrakis(4-(pyridin-4-yl)phenyl)-[1,1':2',1''-terphenyl]-4,4''-diyl)dipyridine
CID 57628254
1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene
CID 59629344
1,3,5-Tris(6-(3-(pyridin-3-yl)phenyl)pyridin-2-yl)benzene
CID 102128661
(1,3,5-Tris(3-(3-(pyridine-3-yl)phenyl)phenyl)benzene)
CID 138572766
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-[3-[3-[3-[5-[3-[3,5-Bis[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-3-pyridinyl]phenyl]-5-[3-(5-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3,5-dibromopyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 160226544
4,4''-(5''-(4'-([2,2':6',2''-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-yl)-[1,1':4',1'':3'',1''':4''',1''''-quinquephenyl]-4,4''''-diyl)bis(6-(pyridin-2-yl)-2,2'-bipyridine)
CID 101493116
Benzene-1,4-diboronic acid-4,4'-bipyridine-water (1/2/2)
CID 139060883
SD-1-20-10-8 (4-Br-F4-PhCH=NOH,)2 1,2-bis(4-pyridyl)ethylene
CID 168305956

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine?
The IUPAC name of 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine (CID 157128470) is 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine.
What is the SMILES notation for 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine?
The canonical SMILES for 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine is Brc1cncc(Br)c1.OB(O)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cncc(-c6cccc(-c7cc(-c8cccc(-c9cccnc9)c8)cc(-c8cccc(-c9cccnc9)c8)c7)c6)c5)c4)c3)c2)c1.
What is the InChIKey of 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine?
The InChIKey is AITWKTHXCQWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H49N5.C34H25BN2O2.C5H3Br2N/c1-11-50(62-23-7-27-74-44-62)31-54(15-1)66-37-67(55-16-2-12-51(32-55)63-24-8-28-75-45-63)40-70(39-66)58-19-5-21-60(35-58)72-43-73(49-78-48-72)61-22-6-20-59(36-61)71-41-68(56-17-3-13-52(33-56)64-25-9-29-76-46-64)38-69(42-71)57-18-4-14-53(34-57)65-26-10-30-77-47-65;38-35(39)34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30;6-4-1-5(7)3-8-2-4/h1-49H;1-23,38-39H;1-3H.
What are the key properties of 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine?
3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine has a molecular weight of 1737.52 g/mol, XLogP of 27.76, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine is sourced from PubChem (CID 157128470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).