4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C55H44S — CID 177127479

About 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 177127479) has the molecular formula C55H44S and a molecular weight of 737.02 g/mol. Its IUPAC name is 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 177127479
• Molecular Formula: C55H44S
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.32
• IUPAC Name: 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)cc4)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C55H44S/c1-53(2,3)38-23-26-42-43-27-24-39(54(4,5)6)32-49(43)55(48(42)31-38)46-15-8-7-13-40(46)41-25-21-37(30-47(41)55)34-19-17-33(18-20-34)36-22-28-50-45(29-36)44-14-9-11-35-12-10-16-51(56-50)52(35)44/h7-32H,1-6H3
• InChIKey: GANGQIXMHHRPFO-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.02
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177127479) is 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)cc4)cc31)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is GANGQIXMHHRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44S/c1-53(2,3)38-23-26-42-43-27-24-39(54(4,5)6)32-49(43)55(48(42)31-38)46-15-8-7-13-40(46)41-25-21-37(30-47(41)55)34-19-17-33(18-20-34)36-22-28-50-45(29-36)44-14-9-11-35-12-10-16-51(56-50)52(35)44/h7-32H,1-6H3.

What are the key properties of 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 737.02 g/mol, XLogP of 15.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 177127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).