4-[2-(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

C47H28S — CID 170031427

About 4-[2-(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-[2-(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 170031427) has the molecular formula C47H28S and a molecular weight of 624.81 g/mol. Its IUPAC name is 4-[2-(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-[2-(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: 170031427
• Molecular Formula: C47H28S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.19
• IUPAC Name: 4-[2-(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: c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1
• InChI: InChI=1S/C47H28S/c1-2-14-33(32(13-1)30-24-26-44-39(27-30)38-18-9-11-29-12-10-22-45(48-44)46(29)38)31-23-25-37-36-17-5-8-21-42(36)47(43(37)28-31)40-19-6-3-15-34(40)35-16-4-7-20-41(35)47/h1-28H
• InChIKey: RKDORYRRBSALMZ-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[2-(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-[2-(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 170031427) is 4-[2-(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-[2-(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-[2-(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 c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1.

What is the InChIKey of 4-[2-(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 RKDORYRRBSALMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28S/c1-2-14-33(32(13-1)30-24-26-44-39(27-30)38-18-9-11-29-12-10-22-45(48-44)46(29)38)31-23-25-37-36-17-5-8-21-42(36)47(43(37)28-31)40-19-6-3-15-34(40)35-16-4-7-20-41(35)47/h1-28H.

What are the key properties of 4-[2-(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-[2-(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 624.81 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(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 170031427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).