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

C52H34N4 — CID 58233296

IUPAC2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C52H34N4/c1-5-17-35(18-6-1)49-53-50(36-19-7-2-8-20-36)55-51(54-49)37-29-31-43-41-25-13-15-27-45(41)52(47(43)33-37)46-28-16-14-26-42(46)44-32-30-40(34-48(44)52)56(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H
InChIKeyXKIMSVYRSHWLFU-UHFFFAOYSA-N
MW714.87 g/mol
LogP12.69
Rot. Bonds6

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

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 58233296) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

Compound Name2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
PubChem CID58233296
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C52H34N4/c1-5-17-35(18-6-1)49-53-50(36-19-7-2-8-20-36)55-51(54-49)37-29-31-43-41-25-13-15-27-45(41)52(47(43)33-37)46-28-16-14-26-42(46)44-32-30-40(34-48(44)52)56(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H
InChIKeyXKIMSVYRSHWLFU-UHFFFAOYSA-N
XLogP12.69
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine?
The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine (CID 58233296) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine.
What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine?
The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine?
The InChIKey is XKIMSVYRSHWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-5-17-35(18-6-1)49-53-50(36-19-7-2-8-20-36)55-51(54-49)37-29-31-43-41-25-13-15-27-45(41)52(47(43)33-37)46-28-16-14-26-42(46)44-32-30-40(34-48(44)52)56(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H.
What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine?
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 714.87 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 58233296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).