4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline

C87H74BBrN8O2 — CID 157299228

IUPAC4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
SMILESBrc1cc(-c2ccccc2)nc(-c2ccccc2)n1.C.Cc1c(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.Cc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.[H][2H]
InChIInChI=1S/C40H28N4.C30H29BN2O2.C16H11BrN2.CH4.H2/c1-27-38(43-44-37(30-15-7-3-8-16-30)25-33-19-11-12-20-34(33)39(27)44)31-23-21-29(22-24-31)36-26-35(28-13-5-2-6-14-28)41-40(42-36)32-17-9-4-10-18-32;1-20-27(22-15-17-24(18-16-22)31-34-29(2,3)30(4,5)35-31)32-33-26(21-11-7-6-8-12-21)19-23-13-9-10-14-25(23)28(20)33;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;;/h2-26H,1H3;6-19H,1-5H3;1-11H;1H4;1H/i;;;;1+1
InChIKeyBBRWJJUFOSXGON-RCUQKECRSA-N
MW1355.33 g/mol
LogP21.81
Rot. Bonds10

About 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline

4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 157299228) has the molecular formula C87H74BBrN8O2 and a molecular weight of 1355.33 g/mol. Its IUPAC name is 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID157299228
Molecular FormulaC87H74BBrN8O2
Molecular Weight1355.33 g/mol
Exact Mass1353.53
IUPAC Name4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
SMILESBrc1cc(-c2ccccc2)nc(-c2ccccc2)n1.C.Cc1c(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.Cc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.[H][2H]
InChIInChI=1S/C40H28N4.C30H29BN2O2.C16H11BrN2.CH4.H2/c1-27-38(43-44-37(30-15-7-3-8-16-30)25-33-19-11-12-20-34(33)39(27)44)31-23-21-29(22-24-31)36-26-35(28-13-5-2-6-14-28)41-40(42-36)32-17-9-4-10-18-32;1-20-27(22-15-17-24(18-16-22)31-34-29(2,3)30(4,5)35-31)32-33-26(21-11-7-6-8-12-21)19-23-13-9-10-14-25(23)28(20)33;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;;/h2-26H,1H3;6-19H,1-5H3;1-11H;1H4;1H/i;;;;1+1
InChIKeyBBRWJJUFOSXGON-RCUQKECRSA-N
XLogP21.81
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.33
LogP ≤ 521.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline with MolForge

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Related Compounds

1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140939982
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 140939980
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328809
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
2-(3-bromophenyl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297222
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328879
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
4-phenyl-6-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140797020
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline (CID 157299228) is 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline is Brc1cc(-c2ccccc2)nc(-c2ccccc2)n1.C.Cc1c(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.Cc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.[H][2H].
What is the InChIKey of 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is BBRWJJUFOSXGON-RCUQKECRSA-N. The full InChI is InChI=1S/C40H28N4.C30H29BN2O2.C16H11BrN2.CH4.H2/c1-27-38(43-44-37(30-15-7-3-8-16-30)25-33-19-11-12-20-34(33)39(27)44)31-23-21-29(22-24-31)36-26-35(28-13-5-2-6-14-28)41-40(42-36)32-17-9-4-10-18-32;1-20-27(22-15-17-24(18-16-22)31-34-29(2,3)30(4,5)35-31)32-33-26(21-11-7-6-8-12-21)19-23-13-9-10-14-25(23)28(20)33;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;;/h2-26H,1H3;6-19H,1-5H3;1-11H;1H4;1H/i;;;;1+1.
What are the key properties of 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 1355.33 g/mol, XLogP of 21.81, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 157299228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).