2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C58H43FN6 — CID 164819036

IUPAC2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFc1cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C58H43FN6/c59-51-34-46(41-25-26-45-44-23-13-14-24-49(44)58(50(45)32-41)42-28-35-27-36(30-42)31-43(58)29-35)47(56-62-52(37-15-5-1-6-16-37)60-53(63-56)38-17-7-2-8-18-38)33-48(51)57-64-54(39-19-9-3-10-20-39)61-55(65-57)40-21-11-4-12-22-40/h1-26,32-36,42-43H,27-31H2
InChIKeyNBNYLSYPDAFLQR-UHFFFAOYSA-N
MW843.02 g/mol
LogP13.59
Rot. Bonds7

About 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164819036) has the molecular formula C58H43FN6 and a molecular weight of 843.02 g/mol. Its IUPAC name is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164819036
Molecular FormulaC58H43FN6
Molecular Weight843.02 g/mol
Exact Mass842.35
IUPAC Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFc1cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C58H43FN6/c59-51-34-46(41-25-26-45-44-23-13-14-24-49(44)58(50(45)32-41)42-28-35-27-36(30-42)31-43(58)29-35)47(56-62-52(37-15-5-1-6-16-37)60-53(63-56)38-17-7-2-8-18-38)33-48(51)57-64-54(39-19-9-3-10-20-39)61-55(65-57)40-21-11-4-12-22-40/h1-26,32-36,42-43H,27-31H2
InChIKeyNBNYLSYPDAFLQR-UHFFFAOYSA-N
XLogP13.59
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.02
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 164819036) is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine is Fc1cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NBNYLSYPDAFLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43FN6/c59-51-34-46(41-25-26-45-44-23-13-14-24-49(44)58(50(45)32-41)42-28-35-27-36(30-42)31-43(58)29-35)47(56-62-52(37-15-5-1-6-16-37)60-53(63-56)38-17-7-2-8-18-38)33-48(51)57-64-54(39-19-9-3-10-20-39)61-55(65-57)40-21-11-4-12-22-40/h1-26,32-36,42-43H,27-31H2.
What are the key properties of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 843.02 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164819036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).