2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C86H73B2BrN10O4 — CID 158470082

IUPAC2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cccc(-c2ccncc2)n1.CC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)cc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)n2)cc1
InChIInChI=1S/C42H28N6.C34H38B2N2O4.C10H7BrN2/c1-2-6-35(7-3-1)42-47-40(31-16-12-29(13-17-31)36-8-4-10-38(45-36)33-20-24-43-25-21-33)28-41(48-42)32-18-14-30(15-19-32)37-9-5-11-39(46-37)34-22-26-44-27-23-34;1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36;11-10-3-1-2-9(13-10)8-4-6-12-7-5-8/h1-28H;9-22H,1-8H3;1-7H
InChIKeyHGGAISGENHOHCO-UHFFFAOYSA-N
MW1412.12 g/mol
LogP18.71
Rot. Bonds13

About 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 158470082) has the molecular formula C86H73B2BrN10O4 and a molecular weight of 1412.12 g/mol. Its IUPAC name is 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID158470082
Molecular FormulaC86H73B2BrN10O4
Molecular Weight1412.12 g/mol
Exact Mass1410.52
IUPAC Name2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cccc(-c2ccncc2)n1.CC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)cc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)n2)cc1
InChIInChI=1S/C42H28N6.C34H38B2N2O4.C10H7BrN2/c1-2-6-35(7-3-1)42-47-40(31-16-12-29(13-17-31)36-8-4-10-38(45-36)33-20-24-43-25-21-33)28-41(48-42)32-18-14-30(15-19-32)37-9-5-11-39(46-37)34-22-26-44-27-23-34;1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36;11-10-3-1-2-9(13-10)8-4-6-12-7-5-8/h1-28H;9-22H,1-8H3;1-7H
InChIKeyHGGAISGENHOHCO-UHFFFAOYSA-N
XLogP18.71
TPSA165.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.12
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine with MolForge

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Related Compounds

2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
4-phenyl-6-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140797020
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514
4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 162132774
4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140796908
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 67985698
4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 177242684
2-(3-chlorophenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 163635366
4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine
CID 160769700
4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160638304

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 158470082) is 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1cccc(-c2ccncc2)n1.CC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)cc(-c3ccc(-c4cccc(-c5ccncc5)n4)cc3)n2)cc1.
What is the InChIKey of 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is HGGAISGENHOHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6.C34H38B2N2O4.C10H7BrN2/c1-2-6-35(7-3-1)42-47-40(31-16-12-29(13-17-31)36-8-4-10-38(45-36)33-20-24-43-25-21-33)28-41(48-42)32-18-14-30(15-19-32)37-9-5-11-39(46-37)34-22-26-44-27-23-34;1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36;11-10-3-1-2-9(13-10)8-4-6-12-7-5-8/h1-28H;9-22H,1-8H3;1-7H.
What are the key properties of 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1412.12 g/mol, XLogP of 18.71, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-pyridin-4-ylpyridine;2-phenyl-4,6-bis[4-(6-pyridin-4-yl-2-pyridinyl)phenyl]pyrimidine;2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 158470082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).