1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline

C57H41N5 — CID 122427216

IUPAC1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C57H41N5/c1-56(2)47-19-11-9-17-43(47)45-23-21-36(32-49(45)56)53-60-54(37-22-24-46-44-18-10-12-20-48(44)57(3,4)50(46)33-37)62-55(61-53)40-30-38(51-41-15-7-5-13-34(41)25-27-58-51)29-39(31-40)52-42-16-8-6-14-35(42)26-28-59-52/h5-33H,1-4H3
InChIKeyCFYKRYQEOOGKTF-UHFFFAOYSA-N
MW795.99 g/mol
LogP13.92
Rot. Bonds5

About 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline

1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline (PubChem CID 122427216) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
PubChem CID122427216
Molecular FormulaC57H41N5
Molecular Weight795.99 g/mol
Exact Mass795.34
IUPAC Name1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C57H41N5/c1-56(2)47-19-11-9-17-43(47)45-23-21-36(32-49(45)56)53-60-54(37-22-24-46-44-18-10-12-20-48(44)57(3,4)50(46)33-37)62-55(61-53)40-30-38(51-41-15-7-5-13-34(41)25-27-58-51)29-39(31-40)52-42-16-8-6-14-35(42)26-28-59-52/h5-33H,1-4H3
InChIKeyCFYKRYQEOOGKTF-UHFFFAOYSA-N
XLogP13.92
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 162504612
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 118427115
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The IUPAC name of 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline (CID 122427216) is 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline.
What is the SMILES notation for 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The canonical SMILES for 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nccc6ccccc56)cc(-c5nccc6ccccc56)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21.
What is the InChIKey of 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
The InChIKey is CFYKRYQEOOGKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c1-56(2)47-19-11-9-17-43(47)45-23-21-36(32-49(45)56)53-60-54(37-22-24-46-44-18-10-12-20-48(44)57(3,4)50(46)33-37)62-55(61-53)40-30-38(51-41-15-7-5-13-34(41)25-27-58-51)29-39(31-40)52-42-16-8-6-14-35(42)26-28-59-52/h5-33H,1-4H3.
What are the key properties of 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline?
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline has a molecular weight of 795.99 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline is sourced from PubChem (CID 122427216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).