2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline

C66H52BClN8O2 — CID 157160901

IUPAC2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
SMILESCC1(C)OB(c2cccc(-c3nccc4ccccc34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C30H20N4.C21H22BNO2.C15H10ClN3/c1-3-11-22(12-4-1)28-32-29(23-13-5-2-6-14-23)34-30(33-28)25-16-9-15-24(20-25)27-26-17-8-7-10-21(26)18-19-31-27;1-20(2)21(3,4)25-22(24-20)17-10-7-9-16(14-17)19-18-11-6-5-8-15(18)12-13-23-19;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-20H;5-14H,1-4H3;1-10H
InChIKeyAMJBIGMZAMWWJW-UHFFFAOYSA-N
MW1035.46 g/mol
LogP15.15
Rot. Bonds8

About 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline

2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline (PubChem CID 157160901) has the molecular formula C66H52BClN8O2 and a molecular weight of 1035.46 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
PubChem CID157160901
Molecular FormulaC66H52BClN8O2
Molecular Weight1035.46 g/mol
Exact Mass1034.40
IUPAC Name2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
SMILESCC1(C)OB(c2cccc(-c3nccc4ccccc34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C30H20N4.C21H22BNO2.C15H10ClN3/c1-3-11-22(12-4-1)28-32-29(23-13-5-2-6-14-23)34-30(33-28)25-16-9-15-24(20-25)27-26-17-8-7-10-21(26)18-19-31-27;1-20(2)21(3,4)25-22(24-20)17-10-7-9-16(14-17)19-18-11-6-5-8-15(18)12-13-23-19;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-20H;5-14H,1-4H3;1-10H
InChIKeyAMJBIGMZAMWWJW-UHFFFAOYSA-N
XLogP15.15
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.46
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline with MolForge

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Related Compounds

2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117829609
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
2,4,6-Tris[4-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 147737004
4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 162153392
2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-phenylphenyl]-4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine;2-(3,5-dipyridin-2-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-(3,5-dipyridin-2-ylphenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine;N'-[N-[(3-isoquinolin-1-yl-5-pyridin-2-ylphenyl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 168413306
14-(4,6-Diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene
CID 170321621
2-[3,5-Bis[3-(2-methylphenyl)pyrido[2,3-b]pyrazin-2-yl]phenyl]-3-(2-methylphenyl)pyrido[2,3-b]pyrazine
CID 23391346
2,4,6-Tris(2,3,4,5-tetrapyridin-2-ylphenyl)-1,3,5-triazine
CID 23597794
2,4,6-Tris[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine
CID 58090480
2-[10-(2-Methylphenyl)-2,6-bis(2-phenylphenyl)anthracen-9-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 58233340
2,4-Dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine
CID 58233342
8-[4-[1-[4,6-Di(quinolin-8-yl)-1,3,5-triazin-2-yl]pyren-4-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 58233366

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline (CID 157160901) is 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline is CC1(C)OB(c2cccc(-c3nccc4ccccc34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nccc5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The InChIKey is AMJBIGMZAMWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4.C21H22BNO2.C15H10ClN3/c1-3-11-22(12-4-1)28-32-29(23-13-5-2-6-14-23)34-30(33-28)25-16-9-15-24(20-25)27-26-17-8-7-10-21(26)18-19-31-27;1-20(2)21(3,4)25-22(24-20)17-10-7-9-16(14-17)19-18-11-6-5-8-15(18)12-13-23-19;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-20H;5-14H,1-4H3;1-10H.
What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline has a molecular weight of 1035.46 g/mol, XLogP of 15.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 157160901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).