1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline

C93H77B2Br2IN12O4 — CID 158350936

IUPAC1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
SMILESBrc1cccc(-c2cc3ccc4ccccc4n3n2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccc6ccccc6n5n4)c3)n2)cc1
InChIInChI=1S/C32H21N5.C21H22BN3O2.C17H19BN2O2.C17H11BrN2.C6H4BrI/c1-3-11-23(12-4-1)30-33-31(24-13-5-2-6-14-24)35-32(34-30)26-16-9-15-25(20-26)28-21-27-19-18-22-10-7-8-17-29(22)37(27)36-28;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;18-14-6-3-5-13(10-14)16-11-15-9-8-12-4-1-2-7-17(12)20(15)19-16;7-5-2-1-3-6(8)4-5/h1-21H;5-14H,1-4H3;5-11H,1-4H3;1-11H;1-4H
InChIKeyGSHSLHPYBKGHSU-UHFFFAOYSA-N
MW1735.05 g/mol
LogP21.60
Rot. Bonds9

About 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline

1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline (PubChem CID 158350936) has the molecular formula C93H77B2Br2IN12O4 and a molecular weight of 1735.05 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline.

Molecular Properties

Compound Name1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
PubChem CID158350936
Molecular FormulaC93H77B2Br2IN12O4
Molecular Weight1735.05 g/mol
Exact Mass1732.38
IUPAC Name1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
SMILESBrc1cccc(-c2cc3ccc4ccccc4n3n2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccc6ccccc6n5n4)c3)n2)cc1
InChIInChI=1S/C32H21N5.C21H22BN3O2.C17H19BN2O2.C17H11BrN2.C6H4BrI/c1-3-11-23(12-4-1)30-33-31(24-13-5-2-6-14-24)35-32(34-30)26-16-9-15-25(20-26)28-21-27-19-18-22-10-7-8-17-29(22)37(27)36-28;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;18-14-6-3-5-13(10-14)16-11-15-9-8-12-4-1-2-7-17(12)20(15)19-16;7-5-2-1-3-6(8)4-5/h1-21H;5-14H,1-4H3;5-11H,1-4H3;1-11H;1-4H
InChIKeyGSHSLHPYBKGHSU-UHFFFAOYSA-N
XLogP21.60
TPSA166.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.05
LogP ≤ 521.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline with MolForge

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Related Compounds

1-Bromo-3-iodobenzene;3-(3-bromophenyl)-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine;2-chloro-4,6-diphenyl-1,3,5-triazine;7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine;7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine
CID 157083273
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
8-Bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-phenyl-8-quinolin-6-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157831061
2-Bromo-4,6-diphenylpyrimidine;deuterium monohydride;2-[4-(4,6-diphenylpyrimidin-2-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 157969778
1-bromo-4-iodobenzene;9-(4-bromophenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-bromo-1,3,5-triphenylpyrazole;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2-(9H-fluoren-3-yl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158290583
CID 158458671
CID 158458671
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158862912
2-[3-(3-Bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159010808
6-Bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159014571
1-Bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-b]isoquinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline
CID 159154054
CID 159373912
CID 159373912
2-Bromo-4,6-diphenylpyrimidine;2-bromopyrazolo[1,5-b]isoquinoline;2-(4,6-diphenylpyrimidin-2-yl)pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159479033

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The IUPAC name of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline (CID 158350936) is 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline.
What is the SMILES notation for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The canonical SMILES for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline is Brc1cccc(-c2cc3ccc4ccccc4n3n2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccc6ccccc6n5n4)c3)n2)cc1.
What is the InChIKey of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The InChIKey is GSHSLHPYBKGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N5.C21H22BN3O2.C17H19BN2O2.C17H11BrN2.C6H4BrI/c1-3-11-23(12-4-1)30-33-31(24-13-5-2-6-14-24)35-32(34-30)26-16-9-15-25(20-26)28-21-27-19-18-22-10-7-8-17-29(22)37(27)36-28;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;18-14-6-3-5-13(10-14)16-11-15-9-8-12-4-1-2-7-17(12)20(15)19-16;7-5-2-1-3-6(8)4-5/h1-21H;5-14H,1-4H3;5-11H,1-4H3;1-11H;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline has a molecular weight of 1735.05 g/mol, XLogP of 21.60, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;2-(3-bromophenyl)pyrazolo[1,5-a]quinoline;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline is sourced from PubChem (CID 158350936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).