5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C45H26S — CID 170015547

About 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 170015547) has the molecular formula C45H26S and a molecular weight of 598.77 g/mol. Its IUPAC name is 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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: 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 170015547
• Molecular Formula: C45H26S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.18
• IUPAC Name: 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc2c(c1)-c1cc(-c3ccc4c(c3)Sc3cccc5cccc-4c35)ccc1C21c2ccccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C45H26S/c1-3-17-37-31(13-1)34-15-5-9-27-11-7-19-40(43(27)34)45(37)38-18-4-2-14-32(38)36-25-29(22-24-39(36)45)30-21-23-33-35-16-6-10-28-12-8-20-41(44(28)35)46-42(33)26-30/h1-26H
• InChIKey: OEODRNBMTYOHET-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 170015547) is 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc2c(c1)-c1cc(-c3ccc4c(c3)Sc3cccc5cccc-4c35)ccc1C21c2ccccc2-c2cccc3cccc1c23.

What is the InChIKey of 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 OEODRNBMTYOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26S/c1-3-17-37-31(13-1)34-15-5-9-27-11-7-19-40(43(27)34)45(37)38-18-4-2-14-32(38)36-25-29(22-24-39(36)45)30-21-23-33-35-16-6-10-28-12-8-20-41(44(28)35)46-42(33)26-30/h1-26H.

What are the key properties of 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 598.77 g/mol, XLogP of 12.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-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 170015547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).