4-spiro[benzo[b]fluorene-11,9'-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 170015863

About 4-spiro[benzo[b]fluorene-11,9'-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

4-spiro[benzo[b]fluorene-11,9'-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 170015863) has the molecular formula C45H26S and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-spiro[benzo[b]fluorene-11,9'-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: 4-spiro[benzo[b]fluorene-11,9'-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: 170015863
• Molecular Formula: C45H26S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.18
• IUPAC Name: 4-spiro[benzo[b]fluorene-11,9'-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)-c3cccc5cccc(c35)S4)ccc1C21c2ccccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C45H26S/c1-2-10-29-26-41-36(23-28(29)9-1)33-14-4-6-17-39(33)45(41)38-16-5-3-13-32(38)35-24-30(19-21-40(35)45)31-20-22-42-37(25-31)34-15-7-11-27-12-8-18-43(46-42)44(27)34/h1-26H
• InChIKey: GQURSLOXNROPCU-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 4-spiro[benzo[b]fluorene-11,9'-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 4-spiro[benzo[b]fluorene-11,9'-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 170015863) is 4-spiro[benzo[b]fluorene-11,9'-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 4-spiro[benzo[b]fluorene-11,9'-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 4-spiro[benzo[b]fluorene-11,9'-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)-c3cccc5cccc(c35)S4)ccc1C21c2ccccc2-c2cc3ccccc3cc21.

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

What are the key properties of 4-spiro[benzo[b]fluorene-11,9'-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?

4-spiro[benzo[b]fluorene-11,9'-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 4-spiro[benzo[b]fluorene-11,9'-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 170015863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).