3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

C46H27N3O2S — CID 176754949

IUPAC3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C46H27N3O2S/c50-52(51)41-21-11-7-17-35(41)36-25-23-30(27-42(36)52)45-48-43(28-12-2-1-3-13-28)47-44(49-45)29-22-24-34-33-16-6-10-20-39(33)46(40(34)26-29)37-18-8-4-14-31(37)32-15-5-9-19-38(32)46/h1-27H
InChIKeyLOOQIJWUWYLODJ-UHFFFAOYSA-N
MW685.81 g/mol
LogP10.03
Rot. Bonds3

About 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 176754949) has the molecular formula C46H27N3O2S and a molecular weight of 685.81 g/mol. Its IUPAC name is 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
PubChem CID176754949
Molecular FormulaC46H27N3O2S
Molecular Weight685.81 g/mol
Exact Mass685.18
IUPAC Name3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C46H27N3O2S/c50-52(51)41-21-11-7-17-35(41)36-25-23-30(27-42(36)52)45-48-43(28-12-2-1-3-13-28)47-44(49-45)29-22-24-34-33-16-6-10-20-39(33)46(40(34)26-29)37-18-8-4-14-31(37)32-15-5-9-19-38(32)46/h1-27H
InChIKeyLOOQIJWUWYLODJ-UHFFFAOYSA-N
XLogP10.03
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
11'-(2,6-diphenylpyrimidin-4-yl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide
CID 134573587
11'-(2,6-diphenylpyrimidin-4-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide
CID 134573653
11-(4,6-diphenylpyrimidin-2-yl)spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene] 10',10'-dioxide
CID 134571577
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
11'-(2,6-diphenylpyrimidin-4-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide
CID 159529983
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
3-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131653
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (CID 176754949) is 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21.
What is the InChIKey of 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is LOOQIJWUWYLODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O2S/c50-52(51)41-21-11-7-17-35(41)36-25-23-30(27-42(36)52)45-48-43(28-12-2-1-3-13-28)47-44(49-45)29-22-24-34-33-16-6-10-20-39(33)46(40(34)26-29)37-18-8-4-14-31(37)32-15-5-9-19-38(32)46/h1-27H.
What are the key properties of 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 685.81 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 176754949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).