12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C45H28S — CID 170021853

About 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 170021853) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 170021853
• Molecular Formula: C45H28S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.19
• IUPAC Name: 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc(C2(c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4S5)cc3)c3ccccc3-c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C45H28S/c1-2-12-31(13-3-1)45(39-19-8-6-16-38(39)43-34-14-5-4-11-29(34)23-27-40(43)45)32-24-21-30(22-25-32)33-26-28-42-44-36(33)17-10-18-37(44)35-15-7-9-20-41(35)46-42/h1-28H
• InChIKey: HHLFZPIGKWCVFD-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 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 170021853) is 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(C2(c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4S5)cc3)c3ccccc3-c3c2ccc2ccccc32)cc1.

What is the InChIKey of 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

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

What are the key properties of 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-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 12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 170021853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).