6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 170016893

About 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 170016893) has the molecular formula C45H26S and a molecular weight of 598.77 g/mol. Its IUPAC name is 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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: 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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: 170016893
• Molecular Formula: C45H26S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.18
• IUPAC Name: 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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)-c1cccc(-c3cccc4c3Sc3cccc5cccc-4c35)c1C21c2ccccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C45H26S/c1-3-23-37-29(15-1)31-17-5-11-27-13-7-25-39(41(27)31)45(37)38-24-4-2-16-30(38)33-19-9-20-34(43(33)45)36-22-10-21-35-32-18-6-12-28-14-8-26-40(42(28)32)46-44(35)36/h1-26H
• InChIKey: ACWZWWKLGWKVLI-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 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 170016893) is 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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)-c1cccc(-c3cccc4c3Sc3cccc5cccc-4c35)c1C21c2ccccc2-c2cccc3cccc1c23.

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

What are the key properties of 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-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 170016893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).