15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C41H26S — CID 170021927

About 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 170021927) has the molecular formula C41H26S and a molecular weight of 550.73 g/mol. Its IUPAC name is 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 170021927
• Molecular Formula: C41H26S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.18
• IUPAC Name: 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1ccc(C2(c3cccc(-c4cc5c6c(cccc6c4)Sc4ccccc4-5)c3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C41H26S/c1-2-14-30(15-3-1)41(36-20-7-4-17-32(36)33-18-5-8-21-37(33)41)31-16-10-12-27(25-31)29-24-28-13-11-23-39-40(28)35(26-29)34-19-6-9-22-38(34)42-39/h1-26H
• InChIKey: WQLHFCOYNGRTNR-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 170021927) is 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(C2(c3cccc(-c4cc5c6c(cccc6c4)Sc4ccccc4-5)c3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is WQLHFCOYNGRTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26S/c1-2-14-30(15-3-1)41(36-20-7-4-17-32(36)33-18-5-8-21-37(33)41)31-16-10-12-27(25-31)29-24-28-13-11-23-39-40(28)35(26-29)34-19-6-9-22-38(34)42-39/h1-26H.

What are the key properties of 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 550.73 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 170021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).