2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine

C50H31N3S — CID 146327024

IUPAC2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C50H31N3S/c1-2-15-33(16-3-1)47-51-48(53-49(52-47)40-23-13-17-32-14-4-5-20-37(32)40)36-19-12-18-34(30-36)35-28-29-46-44(31-35)50(43-26-10-11-27-45(43)54-46)41-24-8-6-21-38(41)39-22-7-9-25-42(39)50/h1-31H
InChIKeySPQMSVJKUHGJTF-UHFFFAOYSA-N
MW705.89 g/mol
LogP12.52
Rot. Bonds4

About 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine

2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine (PubChem CID 146327024) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
PubChem CID146327024
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C50H31N3S/c1-2-15-33(16-3-1)47-51-48(53-49(52-47)40-23-13-17-32-14-4-5-20-37(32)40)36-19-12-18-34(30-36)35-28-29-46-44(31-35)50(43-26-10-11-27-45(43)54-46)41-24-8-6-21-38(41)39-22-7-9-25-42(39)50/h1-31H
InChIKeySPQMSVJKUHGJTF-UHFFFAOYSA-N
XLogP12.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 161318756
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
CID 146495903
CID 146495903
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
2-naphthalen-1-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146648554

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine (CID 146327024) is 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine?
The InChIKey is SPQMSVJKUHGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-2-15-33(16-3-1)47-51-48(53-49(52-47)40-23-13-17-32-14-4-5-20-37(32)40)36-19-12-18-34(30-36)35-28-29-46-44(31-35)50(43-26-10-11-27-45(43)54-46)41-24-8-6-21-38(41)39-22-7-9-25-42(39)50/h1-31H.
What are the key properties of 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine?
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine has a molecular weight of 705.89 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146327024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).