2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine

C54H48Br3N3 — CID 89203500

IUPAC2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)n3)cc21
InChIInChI=1S/C54H48Br3N3/c1-7-52(8-2)43-25-31(13-19-37(43)40-22-16-34(55)28-46(40)52)49-58-50(32-14-20-38-41-23-17-35(56)29-47(41)53(9-3,10-4)44(38)26-32)60-51(59-49)33-15-21-39-42-24-18-36(57)30-48(42)54(11-5,12-6)45(39)27-33/h13-30H,7-12H2,1-6H3
InChIKeyAGMADTFSCJTQGX-UHFFFAOYSA-N
MW978.71 g/mol
LogP16.42
Rot. Bonds9

About 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine

2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine (PubChem CID 89203500) has the molecular formula C54H48Br3N3 and a molecular weight of 978.71 g/mol. Its IUPAC name is 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine
PubChem CID89203500
Molecular FormulaC54H48Br3N3
Molecular Weight978.71 g/mol
Exact Mass975.14
IUPAC Name2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)n3)cc21
InChIInChI=1S/C54H48Br3N3/c1-7-52(8-2)43-25-31(13-19-37(43)40-22-16-34(55)28-46(40)52)49-58-50(32-14-20-38-41-23-17-35(56)29-47(41)53(9-3,10-4)44(38)26-32)60-51(59-49)33-15-21-39-42-24-18-36(57)30-48(42)54(11-5,12-6)45(39)27-33/h13-30H,7-12H2,1-6H3
InChIKeyAGMADTFSCJTQGX-UHFFFAOYSA-N
XLogP16.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.71
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine (CID 89203500) is 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine is CCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)nc(-c4ccc5c(c4)C(CC)(CC)c4cc(Br)ccc4-5)n3)cc21.
What is the InChIKey of 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine?
The InChIKey is AGMADTFSCJTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48Br3N3/c1-7-52(8-2)43-25-31(13-19-37(43)40-22-16-34(55)28-46(40)52)49-58-50(32-14-20-38-41-23-17-35(56)29-47(41)53(9-3,10-4)44(38)26-32)60-51(59-49)33-15-21-39-42-24-18-36(57)30-48(42)54(11-5,12-6)45(39)27-33/h13-30H,7-12H2,1-6H3.
What are the key properties of 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine?
2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine has a molecular weight of 978.71 g/mol, XLogP of 16.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(7-bromo-9,9-diethylfluoren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 89203500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).