2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

C55H34N6 — CID 58827727

IUPAC2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)n2)cc1
InChIInChI=1S/C55H34N6/c1-5-17-35(18-6-1)49-56-50(36-19-7-2-8-20-36)59-53(58-49)39-29-31-43-44-32-30-40(54-60-51(37-21-9-3-10-22-37)57-52(61-54)38-23-11-4-12-24-38)34-48(44)55(47(43)33-39)45-27-15-13-25-41(45)42-26-14-16-28-46(42)55/h1-34H
InChIKeyHKGFWIMVEQEHKE-UHFFFAOYSA-N
MW778.92 g/mol
LogP12.40
Rot. Bonds6

About 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58827727) has the molecular formula C55H34N6 and a molecular weight of 778.92 g/mol. Its IUPAC name is 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID58827727
Molecular FormulaC55H34N6
Molecular Weight778.92 g/mol
Exact Mass778.28
IUPAC Name2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)n2)cc1
InChIInChI=1S/C55H34N6/c1-5-17-35(18-6-1)49-56-50(36-19-7-2-8-20-36)59-53(58-49)39-29-31-43-44-32-30-40(54-60-51(37-21-9-3-10-22-37)57-52(61-54)38-23-11-4-12-24-38)34-48(44)55(47(43)33-39)45-27-15-13-25-41(45)42-26-14-16-28-46(42)55/h1-34H
InChIKeyHKGFWIMVEQEHKE-UHFFFAOYSA-N
XLogP12.40
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (CID 58827727) is 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)n2)cc1.
What is the InChIKey of 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is HKGFWIMVEQEHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N6/c1-5-17-35(18-6-1)49-56-50(36-19-7-2-8-20-36)59-53(58-49)39-29-31-43-44-32-30-40(54-60-51(37-21-9-3-10-22-37)57-52(61-54)38-23-11-4-12-24-38)34-48(44)55(47(43)33-39)45-27-15-13-25-41(45)42-26-14-16-28-46(42)55/h1-34H.
What are the key properties of 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?
2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 778.92 g/mol, XLogP of 12.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).