1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline

C103H88B2BrN9O4 — CID 158291217

IUPAC1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline
SMILESBrc1ccc(-c2nccc3ccccc23)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc(-c5nccc6ccccc56)cc4)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C53H37N5.C35H41B2N3O4.C15H10BrN/c1-34-11-15-42(16-12-34)51-56-52(43-17-13-35(2)14-18-43)58-53(57-51)46-32-44(36-19-23-40(24-20-36)49-47-9-5-3-7-38(47)27-29-54-49)31-45(33-46)37-21-25-41(26-22-37)50-48-10-6-4-8-39(48)28-30-55-50;1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h3-33H,1-2H3;11-21H,1-10H3;1-10H
InChIKeyGLJJEOCMBPQCQD-UHFFFAOYSA-N
MW1617.42 g/mol
LogP24.01
Rot. Bonds13

About 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline

1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline (PubChem CID 158291217) has the molecular formula C103H88B2BrN9O4 and a molecular weight of 1617.42 g/mol. Its IUPAC name is 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline.

Molecular Properties

Compound Name1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline
PubChem CID158291217
Molecular FormulaC103H88B2BrN9O4
Molecular Weight1617.42 g/mol
Exact Mass1615.63
IUPAC Name1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline
SMILESBrc1ccc(-c2nccc3ccccc23)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc(-c5nccc6ccccc56)cc4)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C53H37N5.C35H41B2N3O4.C15H10BrN/c1-34-11-15-42(16-12-34)51-56-52(43-17-13-35(2)14-18-43)58-53(57-51)46-32-44(36-19-23-40(24-20-36)49-47-9-5-3-7-38(47)27-29-54-49)31-45(33-46)37-21-25-41(26-22-37)50-48-10-6-4-8-39(48)28-30-55-50;1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h3-33H,1-2H3;11-21H,1-10H3;1-10H
InChIKeyGLJJEOCMBPQCQD-UHFFFAOYSA-N
XLogP24.01
TPSA152.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.42
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline with MolForge

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Related Compounds

1-[4-[4-[3,5-Di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 118582385
3-[3-[3-[4,6-Di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582434
6-[4-[3,5-Bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline
CID 129290335
4-[4-[4-Phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-[3-[2-[3-[4-(3-pyridin-3-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridinyl]phenyl]-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 130271182
3-[4-Naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
CID 140796903
2-(4-Phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine
CID 140796906
3-[6-Isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline
CID 140797030
2,4-Bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838529
2,4-Dinaphthalen-2-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838979
2-[6-[4-[2-[3-[2-[4-[5-[4,6-Bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 141674161
CID 145575688
CID 145575688
6-[4-[6-[4-Isoquinolin-6-yl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]isoquinoline
CID 146230622

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline?
The IUPAC name of 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline (CID 158291217) is 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline.
What is the SMILES notation for 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline?
The canonical SMILES for 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline is Brc1ccc(-c2nccc3ccccc23)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4ccc(-c5nccc6ccccc56)cc4)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1.
What is the InChIKey of 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline?
The InChIKey is GLJJEOCMBPQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N5.C35H41B2N3O4.C15H10BrN/c1-34-11-15-42(16-12-34)51-56-52(43-17-13-35(2)14-18-43)58-53(57-51)46-32-44(36-19-23-40(24-20-36)49-47-9-5-3-7-38(47)27-29-54-49)31-45(33-46)37-21-25-41(26-22-37)50-48-10-6-4-8-39(48)28-30-55-50;1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h3-33H,1-2H3;11-21H,1-10H3;1-10H.
What are the key properties of 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline?
1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline has a molecular weight of 1617.42 g/mol, XLogP of 24.01, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine;1-(4-bromophenyl)isoquinoline is sourced from PubChem (CID 158291217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).