4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C44H28S2 — CID 177298978

About 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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 177298978) has the molecular formula C44H28S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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: 177298978
• Molecular Formula: C44H28S2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.16
• IUPAC Name: 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)s4)cc3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C44H28S2/c1-3-9-30(10-4-1)36-23-21-34(27-38(36)31-11-5-2-6-12-31)29-17-19-32(20-18-29)40-25-26-41(45-40)35-22-24-42-39(28-35)37-15-7-13-33-14-8-16-43(46-42)44(33)37/h1-28H
• InChIKey: SKPRBBUZDATHSY-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177298978) is 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)s4)cc3)cc2-c2ccccc2)cc1.

What is the InChIKey of 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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 SKPRBBUZDATHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28S2/c1-3-9-30(10-4-1)36-23-21-34(27-38(36)31-11-5-2-6-12-31)29-17-19-32(20-18-29)40-25-26-41(45-40)35-22-24-42-39(28-35)37-15-7-13-33-14-8-16-43(46-42)44(33)37/h1-28H.

What are the key properties of 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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 620.84 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-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 177298978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).