[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene

C72H56BBr4N5O2 — CID 157414172

IUPAC[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene
SMILESBrc1cc(Br)c(Br)cc1Br.Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)nc4)c(-c4ccc(-c5ccc(C)cc5)nc4)cc3-c3ccc(-c4ccc(C)cc4)nc3)cn2)cc1.Cc1ccc(-c2ccc(B(O)O)cn2)cc1
InChIInChI=1S/C54H42N4.C12H12BNO2.C6H2Br4/c1-35-5-13-39(14-6-35)51-25-21-43(31-55-51)47-29-49(45-23-27-53(57-33-45)41-17-9-37(3)10-18-41)50(46-24-28-54(58-34-46)42-19-11-38(4)12-20-42)30-48(47)44-22-26-52(56-32-44)40-15-7-36(2)8-16-40;1-9-2-4-10(5-3-9)12-7-6-11(8-14-12)13(15)16;7-3-1-4(8)6(10)2-5(3)9/h5-34H,1-4H3;2-8,15-16H,1H3;1-2H
InChIKeyBOQKKRNWAJVAPH-UHFFFAOYSA-N
MW1353.70 g/mol
LogP19.31
Rot. Bonds10

About [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene

[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene (PubChem CID 157414172) has the molecular formula C72H56BBr4N5O2 and a molecular weight of 1353.70 g/mol. Its IUPAC name is [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene.

Molecular Properties

Compound Name[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene
PubChem CID157414172
Molecular FormulaC72H56BBr4N5O2
Molecular Weight1353.70 g/mol
Exact Mass1349.13
IUPAC Name[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene
SMILESBrc1cc(Br)c(Br)cc1Br.Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)nc4)c(-c4ccc(-c5ccc(C)cc5)nc4)cc3-c3ccc(-c4ccc(C)cc4)nc3)cn2)cc1.Cc1ccc(-c2ccc(B(O)O)cn2)cc1
InChIInChI=1S/C54H42N4.C12H12BNO2.C6H2Br4/c1-35-5-13-39(14-6-35)51-25-21-43(31-55-51)47-29-49(45-23-27-53(57-33-45)41-17-9-37(3)10-18-41)50(46-24-28-54(58-34-46)42-19-11-38(4)12-20-42)30-48(47)44-22-26-52(56-32-44)40-15-7-36(2)8-16-40;1-9-2-4-10(5-3-9)12-7-6-11(8-14-12)13(15)16;7-3-1-4(8)6(10)2-5(3)9/h5-34H,1-4H3;2-8,15-16H,1H3;1-2H
InChIKeyBOQKKRNWAJVAPH-UHFFFAOYSA-N
XLogP19.31
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.70
LogP ≤ 519.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(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
Bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrabromide
CID 139092550
2-[4-[2-[3,5-Bis[2-(2-bromo-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 140838675
2-[4-Bromo-5-[2,5-dibromo-4-(2-bromo-4,5-dipyridin-2-ylphenyl)phenyl]-2-pyridin-2-ylphenyl]pyridine
CID 57552894
Tris[2,3,5,6-tetramethyl-4-(6-pyridin-3-yl-3-pyridinyl)phenyl]borane
CID 57702835
2-[2,3-Bis[4-[3,4-bis[4-[2,5-dipyridin-2-yl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]-2,5-dipyridin-2-ylphenyl]phenyl]-5-(4-methylphenyl)-4-pyridin-2-ylphenyl]pyridine
CID 58114874
2-[2,3-Bis[4-[2,5-dipyridin-2-yl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]-6-[4-[2-[4-[3-[4-[2,5-dipyridin-2-yl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]-4-[4-[2,5-dipyridin-2-yl-4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-[4-(2,3,4,5-tetraphenyl-6-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,5-dipyridin-2-ylphenyl]phenyl]-4-(4-methylphenyl)-3,6-dipyridin-2-ylphenyl]phenyl]-4-pyridin-2-ylphenyl]pyridine
CID 58114875
2-[2,3-Bis[4-[3,4-bis[4-[2,5-dipyridin-2-yl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]-2,5-dipyridin-2-ylphenyl]phenyl]-5-(4-ethylphenyl)-4-pyridin-2-ylphenyl]pyridine
CID 58114876
2-[2,4-Bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenyl-2-pyridinyl)phenyl]-5-phenylpyridine
CID 67990634
2-[4-[2,4-Bis(3,5-dipyridin-2-ylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine
CID 67990647
5-[3-[4-[3,5-Bis(6-methyl-3-pyridinyl)phenyl]-2,5-diphenylphenyl]-5-(6-methyl-3-pyridinyl)phenyl]-2-methylpyridine
CID 68613180
5-[3-[4-[3,5-Bis(6-methyl-3-pyridinyl)phenyl]-2,5-bis(2-methylphenyl)phenyl]-5-(6-methyl-3-pyridinyl)phenyl]-2-methylpyridine
CID 68614371

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene?
The IUPAC name of [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene (CID 157414172) is [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene.
What is the SMILES notation for [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene?
The canonical SMILES for [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene is Brc1cc(Br)c(Br)cc1Br.Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)nc4)c(-c4ccc(-c5ccc(C)cc5)nc4)cc3-c3ccc(-c4ccc(C)cc4)nc3)cn2)cc1.Cc1ccc(-c2ccc(B(O)O)cn2)cc1.
What is the InChIKey of [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene?
The InChIKey is BOQKKRNWAJVAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4.C12H12BNO2.C6H2Br4/c1-35-5-13-39(14-6-35)51-25-21-43(31-55-51)47-29-49(45-23-27-53(57-33-45)41-17-9-37(3)10-18-41)50(46-24-28-54(58-34-46)42-19-11-38(4)12-20-42)30-48(47)44-22-26-52(56-32-44)40-15-7-36(2)8-16-40;1-9-2-4-10(5-3-9)12-7-6-11(8-14-12)13(15)16;7-3-1-4(8)6(10)2-5(3)9/h5-34H,1-4H3;2-8,15-16H,1H3;1-2H.
What are the key properties of [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene?
[6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene has a molecular weight of 1353.70 g/mol, XLogP of 19.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylphenyl)-3-pyridinyl]boronic acid;2-(4-methylphenyl)-5-[2,4,5-tris[6-(4-methylphenyl)-3-pyridinyl]phenyl]pyridine;1,2,4,5-tetrabromobenzene is sourced from PubChem (CID 157414172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).