(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine

C47H43N3O — CID 138636193

IUPAC(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1CC2=C(CC1C)C1(C3=CC=CCC3(C)c3cccc([C@@H]4N=C(C5=CCCc6ccccc65)NC(c5ccccc5)=N4)c31)c1ccccc1O2
InChIInChI=1S/C47H43N3O/c1-29-27-38-40(28-30(29)2)51-39-24-10-9-22-36(39)47(38)41-25-11-12-26-46(41,3)37-23-14-21-35(42(37)47)45-49-43(32-16-5-4-6-17-32)48-44(50-45)34-20-13-18-31-15-7-8-19-33(31)34/h4-12,14-17,19-25,29-30,45H,13,18,26-28H2,1-3H3,(H,48,49,50)/t29?,30?,45-,46?,47?/m0/s1
InChIKeyOHEQJSXDLWQNNJ-PKNVDSQUSA-N
MW665.88 g/mol
LogP10.32
Rot. Bonds3

About (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine

(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 138636193) has the molecular formula C47H43N3O and a molecular weight of 665.88 g/mol. Its IUPAC name is (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID138636193
Molecular FormulaC47H43N3O
Molecular Weight665.88 g/mol
Exact Mass665.34
IUPAC Name(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCC1CC2=C(CC1C)C1(C3=CC=CCC3(C)c3cccc([C@@H]4N=C(C5=CCCc6ccccc65)NC(c5ccccc5)=N4)c31)c1ccccc1O2
InChIInChI=1S/C47H43N3O/c1-29-27-38-40(28-30(29)2)51-39-24-10-9-22-36(39)47(38)41-25-11-12-26-46(41,3)37-23-14-21-35(42(37)47)45-49-43(32-16-5-4-6-17-32)48-44(50-45)34-20-13-18-31-15-7-8-19-33(31)34/h4-12,14-17,19-25,29-30,45H,13,18,26-28H2,1-3H3,(H,48,49,50)/t29?,30?,45-,46?,47?/m0/s1
InChIKeyOHEQJSXDLWQNNJ-PKNVDSQUSA-N
XLogP10.32
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-6-(4-phenylnaphthalen-1-yl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931854
2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene
CID 170032840
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030467
2,6-bis(4-phenylphenyl)-4-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030009
4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
CID 166914693
2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 155443117
4-[6-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961011
4-[8-[5-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134199439
4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline
CID 155442888
4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170248098
2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167056616
2-(4-dibenzofuran-4-ylphenyl)-6-phenyl-4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146321898

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 138636193) is (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is CC1CC2=C(CC1C)C1(C3=CC=CCC3(C)c3cccc([C@@H]4N=C(C5=CCCc6ccccc65)NC(c5ccccc5)=N4)c31)c1ccccc1O2.
What is the InChIKey of (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is OHEQJSXDLWQNNJ-PKNVDSQUSA-N. The full InChI is InChI=1S/C47H43N3O/c1-29-27-38-40(28-30(29)2)51-39-24-10-9-22-36(39)47(38)41-25-11-12-26-46(41,3)37-23-14-21-35(42(37)47)45-49-43(32-16-5-4-6-17-32)48-44(50-45)34-20-13-18-31-15-7-8-19-33(31)34/h4-12,14-17,19-25,29-30,45H,13,18,26-28H2,1-3H3,(H,48,49,50)/t29?,30?,45-,46?,47?/m0/s1.
What are the key properties of (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
(4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 665.88 g/mol, XLogP of 10.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3,4'b-trimethylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5H-fluorene]-1'-yl)-2-(3,4-dihydronaphthalen-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 138636193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).