6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

C40H24S3 — CID 164729633

About 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (PubChem CID 164729633) has the molecular formula C40H24S3 and a molecular weight of 600.83 g/mol. Its IUPAC name is 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

Molecular Properties

• Compound Name: 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
• PubChem CID: 164729633
• Molecular Formula: C40H24S3
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.10
• IUPAC Name: 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4cc5cc6c(cc5s4)sc4cc5sc(-c7ccccc7)cc5cc46)cc3)cc2)cc1
• InChI: InChI=1S/C40H24S3/c1-3-7-25(8-4-1)26-11-13-27(14-12-26)28-15-17-30(18-16-28)36-22-32-20-34-33-19-31-21-35(29-9-5-2-6-10-29)41-37(31)23-39(33)43-40(34)24-38(32)42-36/h1-24H
• InChIKey: AZMQLPCZKQPKHO-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?

The IUPAC name of 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (CID 164729633) is 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

What is the SMILES notation for 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?

The canonical SMILES for 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is c1ccc(-c2ccc(-c3ccc(-c4cc5cc6c(cc5s4)sc4cc5sc(-c7ccccc7)cc5cc46)cc3)cc2)cc1.

What is the InChIKey of 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?

The InChIKey is AZMQLPCZKQPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S3/c1-3-7-25(8-4-1)26-11-13-27(14-12-26)28-15-17-30(18-16-28)36-22-32-20-34-33-19-31-21-35(29-9-5-2-6-10-29)41-37(31)23-39(33)43-40(34)24-38(32)42-36/h1-24H.

What are the key properties of 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?

6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene has a molecular weight of 600.83 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is sourced from PubChem (CID 164729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).