4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline

C120H93B2BrN12O4 — CID 158504456

IUPAC4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline
SMILESBrc1ccc(-c2cncc3ccccc23)nc1.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)OC1(C)C.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6cncc7ccccc67)nc5)cc(-c5ccc(-c6cncc7ccccc67)nc5)c4)n3)c2)cc1
InChIInChI=1S/C61H39N7.C45H45B2N3O4.C14H9BrN2/c1-3-13-40(14-4-1)42-19-11-21-44(29-42)59-66-60(45-22-12-20-43(30-45)41-15-5-2-6-16-41)68-61(67-59)52-32-50(46-25-27-57(64-36-46)55-38-62-34-48-17-7-9-23-53(48)55)31-51(33-52)47-26-28-58(65-37-47)56-39-63-35-49-18-8-10-24-54(49)56;1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-15-21-32(25-34)30-17-11-9-12-18-30)48-40(50-41)35-24-16-22-33(26-35)31-19-13-10-14-20-31;15-11-5-6-14(17-8-11)13-9-16-7-10-3-1-2-4-12(10)13/h1-39H;9-29H,1-8H3;1-9H
InChIKeyHKHLVBKAHMRJKN-UHFFFAOYSA-N
MW1868.67 g/mol
LogP27.63
Rot. Bonds17

About 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline

4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline (PubChem CID 158504456) has the molecular formula C120H93B2BrN12O4 and a molecular weight of 1868.67 g/mol. Its IUPAC name is 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline.

Molecular Properties

Compound Name4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline
PubChem CID158504456
Molecular FormulaC120H93B2BrN12O4
Molecular Weight1868.67 g/mol
Exact Mass1866.68
IUPAC Name4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline
SMILESBrc1ccc(-c2cncc3ccccc23)nc1.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)OC1(C)C.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6cncc7ccccc67)nc5)cc(-c5ccc(-c6cncc7ccccc67)nc5)c4)n3)c2)cc1
InChIInChI=1S/C61H39N7.C45H45B2N3O4.C14H9BrN2/c1-3-13-40(14-4-1)42-19-11-21-44(29-42)59-66-60(45-22-12-20-43(30-45)41-15-5-2-6-16-41)68-61(67-59)52-32-50(46-25-27-57(64-36-46)55-38-62-34-48-17-7-9-23-53(48)55)31-51(33-52)47-26-28-58(65-37-47)56-39-63-35-49-18-8-10-24-54(49)56;1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-15-21-32(25-34)30-17-11-9-12-18-30)48-40(50-41)35-24-16-22-33(26-35)31-19-13-10-14-20-31;15-11-5-6-14(17-8-11)13-9-16-7-10-3-1-2-4-12(10)13/h1-39H;9-29H,1-8H3;1-9H
InChIKeyHKHLVBKAHMRJKN-UHFFFAOYSA-N
XLogP27.63
TPSA191.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001868.67
LogP ≤ 527.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

4-[5-[3-[4,6-Bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline
CID 58382635
3-[3-[4,6-Bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582395
2-Pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140793753
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-[4-Isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
CID 140796939
3-[4-Quinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline
CID 140796976
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-Dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838407
2,4-Bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838424
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-Bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838578

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline?
The IUPAC name of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline (CID 158504456) is 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline.
What is the SMILES notation for 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline?
The canonical SMILES for 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline is Brc1ccc(-c2cncc3ccccc23)nc1.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)OC1(C)C.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6cncc7ccccc67)nc5)cc(-c5ccc(-c6cncc7ccccc67)nc5)c4)n3)c2)cc1.
What is the InChIKey of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline?
The InChIKey is HKHLVBKAHMRJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7.C45H45B2N3O4.C14H9BrN2/c1-3-13-40(14-4-1)42-19-11-21-44(29-42)59-66-60(45-22-12-20-43(30-45)41-15-5-2-6-16-41)68-61(67-59)52-32-50(46-25-27-57(64-36-46)55-38-62-34-48-17-7-9-23-53(48)55)31-51(33-52)47-26-28-58(65-37-47)56-39-63-35-49-18-8-10-24-54(49)56;1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-15-21-32(25-34)30-17-11-9-12-18-30)48-40(50-41)35-24-16-22-33(26-35)31-19-13-10-14-20-31;15-11-5-6-14(17-8-11)13-9-16-7-10-3-1-2-4-12(10)13/h1-39H;9-29H,1-8H3;1-9H.
What are the key properties of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline?
4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline has a molecular weight of 1868.67 g/mol, XLogP of 27.63, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;4-(5-bromo-2-pyridinyl)isoquinoline is sourced from PubChem (CID 158504456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).