2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine

C54H33N3S — CID 155054905

IUPAC2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)Sc3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C54H33N3S/c1-2-13-36(14-3-1)51-55-52(37-25-22-35(23-26-37)41-27-24-34-12-4-5-15-38(34)30-41)57-53(56-51)42-28-29-47-49(33-42)58-50-32-40-17-7-6-16-39(40)31-48(50)54(47)45-20-10-8-18-43(45)44-19-9-11-21-46(44)54/h1-33H
InChIKeyGLECPUGOJVUJIS-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.67
Rot. Bonds4

About 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine

2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine (PubChem CID 155054905) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
PubChem CID155054905
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)Sc3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C54H33N3S/c1-2-13-36(14-3-1)51-55-52(37-25-22-35(23-26-37)41-27-24-34-12-4-5-15-38(34)30-41)57-53(56-51)42-28-29-47-49(33-42)58-50-32-40-17-7-6-16-39(40)31-48(50)54(47)45-20-10-8-18-43(45)44-19-9-11-21-46(44)54/h1-33H
InChIKeyGLECPUGOJVUJIS-UHFFFAOYSA-N
XLogP13.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
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-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-naphthalen-2-yl-4-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 171592063
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2,4-dinaphthalen-2-yl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 167359528
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-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
CID 146184571
CID 146184571

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine?
The IUPAC name of 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine (CID 155054905) is 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)Sc3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine?
The InChIKey is GLECPUGOJVUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-2-13-36(14-3-1)51-55-52(37-25-22-35(23-26-37)41-27-24-34-12-4-5-15-38(34)30-41)57-53(56-51)42-28-29-47-49(33-42)58-50-32-40-17-7-6-16-39(40)31-48(50)54(47)45-20-10-8-18-43(45)44-19-9-11-21-46(44)54/h1-33H.
What are the key properties of 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine?
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine has a molecular weight of 755.95 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine is sourced from PubChem (CID 155054905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).