2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine

C57H34N4S — CID 134573512

About 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine

2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine (PubChem CID 134573512) has the molecular formula C57H34N4S and a molecular weight of 806.99 g/mol. Its IUPAC name is 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine
• PubChem CID: 134573512
• Molecular Formula: C57H34N4S
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.25
• IUPAC Name: 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccnc4)nc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)n2)cc1
• InChI: InChI=1S/C57H34N4S/c1-2-13-35(14-3-1)56-60-51(32-52(61-56)38-25-29-50(59-34-38)37-15-12-30-58-33-37)36-24-26-42-40-17-5-4-16-39(40)41-18-6-9-21-46(41)57(49(42)31-36)47-22-10-7-20-45(47)54-48(57)28-27-44-43-19-8-11-23-53(43)62-55(44)54/h1-34H
• InChIKey: JHNYBMMLBJBQGF-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine?

The IUPAC name of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine (CID 134573512) is 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine.

What is the SMILES notation for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine?

The canonical SMILES for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)nc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)n2)cc1.

What is the InChIKey of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine?

The InChIKey is JHNYBMMLBJBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S/c1-2-13-35(14-3-1)56-60-51(32-52(61-56)38-25-29-50(59-34-38)37-15-12-30-58-33-37)36-24-26-42-40-17-5-4-16-39(40)41-18-6-9-21-46(41)57(49(42)31-36)47-22-10-7-20-45(47)54-48(57)28-27-44-43-19-8-11-23-53(43)62-55(44)54/h1-34H.

What are the key properties of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine?

2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine has a molecular weight of 806.99 g/mol, XLogP of 14.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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]-11'-ylpyrimidine is sourced from PubChem (CID 134573512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).