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

C53H32N2O2S — CID 134573587

IUPAC11'-(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
SMILESO=S1(=O)c2ccccc2-c2cc3c(cc21)C1(c2ccccc2-c2ccccc2-c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc21)c1ccccc1-3
InChIInChI=1S/C53H32N2O2S/c56-58(57)50-26-14-11-23-41(50)43-30-42-39-22-10-13-25-45(39)53(47(42)31-51(43)58)44-24-12-9-21-38(44)36-19-7-8-20-37(36)40-28-27-35(29-46(40)53)49-32-48(33-15-3-1-4-16-33)54-52(55-49)34-17-5-2-6-18-34/h1-32H
InChIKeyLWQIBPDWOSXONB-UHFFFAOYSA-N
MW760.92 g/mol
LogP12.30
Rot. Bonds3

About 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

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 (PubChem CID 134573587) has the molecular formula C53H32N2O2S and a molecular weight of 760.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11'-(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
PubChem CID134573587
Molecular FormulaC53H32N2O2S
Molecular Weight760.92 g/mol
Exact Mass760.22
IUPAC Name11'-(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
SMILESO=S1(=O)c2ccccc2-c2cc3c(cc21)C1(c2ccccc2-c2ccccc2-c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc21)c1ccccc1-3
InChIInChI=1S/C53H32N2O2S/c56-58(57)50-26-14-11-23-41(50)43-30-42-39-22-10-13-25-45(39)53(47(42)31-51(43)58)44-24-12-9-21-38(44)36-19-7-8-20-37(36)40-28-27-35(29-46(40)53)49-32-48(33-15-3-1-4-16-33)54-52(55-49)34-17-5-2-6-18-34/h1-32H
InChIKeyLWQIBPDWOSXONB-UHFFFAOYSA-N
XLogP12.30
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-2-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 134573592
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
3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754949
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
3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
4-(2,6-diphenylpyrimidin-4-yl)-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572058
30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide
CID 134572171
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2,4-diphenyl-6-(3-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-ylphenyl)pyrimidine
CID 155123113
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
11'-[4-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidin-2-yl]spiro[fluoreno[4,3-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] 12,12-dioxide
CID 134573535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)c2ccccc2-c2cc3c(cc21)C1(c2ccccc2-c2ccccc2-c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc21)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is LWQIBPDWOSXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O2S/c56-58(57)50-26-14-11-23-41(50)43-30-42-39-22-10-13-25-45(39)53(47(42)31-51(43)58)44-24-12-9-21-38(44)36-19-7-8-20-37(36)40-28-27-35(29-46(40)53)49-32-48(33-15-3-1-4-16-33)54-52(55-49)34-17-5-2-6-18-34/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 760.92 g/mol, XLogP of 12.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134573587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).