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

C57H34N4O2S — CID 134573535

IUPAC11'-[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
SMILESO=S1(=O)c2ccccc2-c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc21
InChIInChI=1S/C57H34N4O2S/c62-64(63)52-26-14-11-22-43(52)44-29-30-48-53(54(44)64)45-23-10-13-25-47(45)57(48)46-24-12-9-21-41(46)39-19-7-8-20-40(39)42-28-27-37(31-49(42)57)56-60-50(35-15-3-1-4-16-35)32-51(61-56)38-33-58-55(59-34-38)36-17-5-2-6-18-36/h1-34H
InChIKeyMWSKUGJIIVOWLP-UHFFFAOYSA-N
MW838.99 g/mol
LogP12.76
Rot. Bonds4

About 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

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 (PubChem CID 134573535) has the molecular formula C57H34N4O2S and a molecular weight of 838.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11'-[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
PubChem CID134573535
Molecular FormulaC57H34N4O2S
Molecular Weight838.99 g/mol
Exact Mass838.24
IUPAC Name11'-[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
SMILESO=S1(=O)c2ccccc2-c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc21
InChIInChI=1S/C57H34N4O2S/c62-64(63)52-26-14-11-22-43(52)44-29-30-48-53(54(44)64)45-23-10-13-25-47(45)57(48)46-24-12-9-21-41(46)39-19-7-8-20-40(39)42-28-27-37(31-49(42)57)56-60-50(35-15-3-1-4-16-35)32-51(61-56)38-33-58-55(59-34-38)36-17-5-2-6-18-36/h1-34H
InChIKeyMWSKUGJIIVOWLP-UHFFFAOYSA-N
XLogP12.76
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.99
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

11'-[6-phenyl-2-(2-phenylpyrimidin-5-yl)pyrimidin-4-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;11'-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-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;11'-[6-phenyl-2-(6-pyridin-3-yl-3-pyridinyl)pyrimidin-4-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;11'-(2-phenyl-6-pyridin-3-ylpyrimidin-4-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 158092779
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
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
3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754949
3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
2-phenyl-4-(6-phenyl-3-pyridinyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyrimidine
CID 146632584
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'-(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
11'-[4-(2-phenylbenzimidazol-1-yl)phenyl]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 134573475
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-phenyl-5-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)c2ccccc2-c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc21.
What is the InChIKey of 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?
The InChIKey is MWSKUGJIIVOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O2S/c62-64(63)52-26-14-11-22-43(52)44-29-30-48-53(54(44)64)45-23-10-13-25-47(45)57(48)46-24-12-9-21-41(46)39-19-7-8-20-40(39)42-28-27-37(31-49(42)57)56-60-50(35-15-3-1-4-16-35)32-51(61-56)38-33-58-55(59-34-38)36-17-5-2-6-18-36/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 838.99 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134573535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).