5-[2-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C45H28S — CID 170021243

About 5-[2-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-[2-(7-phenylbenzo[c]fluoren-7-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 170021243) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 5-[2-(7-phenylbenzo[c]fluoren-7-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: 5-[2-(7-phenylbenzo[c]fluoren-7-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: 170021243
• Molecular Formula: C45H28S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.19
• IUPAC Name: 5-[2-(7-phenylbenzo[c]fluoren-7-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(C2(c3ccccc3-c3ccc4c(c3)Sc3cccc5cccc-4c35)c3ccccc3-c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C45H28S/c1-2-15-32(16-3-1)45(39-22-9-7-19-37(39)44-34-18-5-4-12-29(34)25-27-40(44)45)38-21-8-6-17-33(38)31-24-26-35-36-20-10-13-30-14-11-23-41(43(30)36)46-42(35)28-31/h1-28H
• InChIKey: NMIDPQSVBPHJDI-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-phenylbenzo[c]fluoren-7-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 5-[2-(7-phenylbenzo[c]fluoren-7-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 170021243) is 5-[2-(7-phenylbenzo[c]fluoren-7-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 5-[2-(7-phenylbenzo[c]fluoren-7-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 5-[2-(7-phenylbenzo[c]fluoren-7-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(C2(c3ccccc3-c3ccc4c(c3)Sc3cccc5cccc-4c35)c3ccccc3-c3c2ccc2ccccc32)cc1.

What is the InChIKey of 5-[2-(7-phenylbenzo[c]fluoren-7-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 NMIDPQSVBPHJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-15-32(16-3-1)45(39-22-9-7-19-37(39)44-34-18-5-4-12-29(34)25-27-40(44)45)38-21-8-6-17-33(38)31-24-26-35-36-20-10-13-30-14-11-23-41(43(30)36)46-42(35)28-31/h1-28H.

What are the key properties of 5-[2-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-[2-(7-phenylbenzo[c]fluoren-7-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 600.79 g/mol, XLogP of 12.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(7-phenylbenzo[c]fluoren-7-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 170021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).