4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine

C54H39F2N3 — CID 135247209

IUPAC4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
SMILESCN1C(c2ccccc2)=NC(c2cccc(C(F)(F)c3cccc(-c4ccc5c(c4)C4(C6=C5CCC=C6)c5ccccc5-c5ccccc54)c3)c2)=NC1c1ccccc1
InChIInChI=1S/C54H39F2N3/c1-59-51(35-16-4-2-5-17-35)57-50(58-52(59)36-18-6-3-7-19-36)39-21-15-23-41(33-39)54(55,56)40-22-14-20-37(32-40)38-30-31-45-44-26-10-13-29-48(44)53(49(45)34-38)46-27-11-8-24-42(46)43-25-9-12-28-47(43)53/h2-9,11-25,27-34,51H,10,26H2,1H3
InChIKeyGQTXKQDLFNWMCO-UHFFFAOYSA-N
MW767.92 g/mol
LogP12.76
Rot. Bonds6

About 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine

4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine (PubChem CID 135247209) has the molecular formula C54H39F2N3 and a molecular weight of 767.92 g/mol. Its IUPAC name is 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
PubChem CID135247209
Molecular FormulaC54H39F2N3
Molecular Weight767.92 g/mol
Exact Mass767.31
IUPAC Name4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
SMILESCN1C(c2ccccc2)=NC(c2cccc(C(F)(F)c3cccc(-c4ccc5c(c4)C4(C6=C5CCC=C6)c5ccccc5-c5ccccc54)c3)c2)=NC1c1ccccc1
InChIInChI=1S/C54H39F2N3/c1-59-51(35-16-4-2-5-17-35)57-50(58-52(59)36-18-6-3-7-19-36)39-21-15-23-41(33-39)54(55,56)40-22-14-20-37(32-40)38-30-31-45-44-26-10-13-29-48(44)53(49(45)34-38)46-27-11-8-24-42(46)43-25-9-12-28-47(43)53/h2-9,11-25,27-34,51H,10,26H2,1H3
InChIKeyGQTXKQDLFNWMCO-UHFFFAOYSA-N
XLogP12.76
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.92
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine with MolForge

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Related Compounds

9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
2-(5,6-dihydronaphthalen-1-yl)-1-methyl-6-phenyl-4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2H-1,3,5-triazine
CID 130379106
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
4-(4-chlorophenyl)-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 170004068
10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
CID 138601064
CID 145229229
CID 145229229
7,7-dimethyl-5-[4-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 163832485
3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
5-methyl-10-[6-(10-methylphenazin-5-yl)-9-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2-yl-10-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylanthracen-2-yl]phenazine
CID 89111089
9-[3-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]-2-(9-phenylfluoren-9-yl)carbazole
CID 118145242
2,4-diphenyl-6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388685

Frequently Asked Questions

What is the IUPAC name of 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine?
The IUPAC name of 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine (CID 135247209) is 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine.
What is the SMILES notation for 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine?
The canonical SMILES for 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine is CN1C(c2ccccc2)=NC(c2cccc(C(F)(F)c3cccc(-c4ccc5c(c4)C4(C6=C5CCC=C6)c5ccccc5-c5ccccc54)c3)c2)=NC1c1ccccc1.
What is the InChIKey of 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine?
The InChIKey is GQTXKQDLFNWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39F2N3/c1-59-51(35-16-4-2-5-17-35)57-50(58-52(59)36-18-6-3-7-19-36)39-21-15-23-41(33-39)54(55,56)40-22-14-20-37(32-40)38-30-31-45-44-26-10-13-29-48(44)53(49(45)34-38)46-27-11-8-24-42(46)43-25-9-12-28-47(43)53/h2-9,11-25,27-34,51H,10,26H2,1H3.
What are the key properties of 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine?
4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine has a molecular weight of 767.92 g/mol, XLogP of 12.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine is sourced from PubChem (CID 135247209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).