9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C47H28N2S — CID 170063843

About 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 170063843) has the molecular formula C47H28N2S and a molecular weight of 652.82 g/mol. Its IUPAC name is 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• PubChem CID: 170063843
• Molecular Formula: C47H28N2S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.20
• IUPAC Name: 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• SMILES: c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c32)cc1
• InChI: InChI=1S/C47H28N2S/c1-2-12-32(13-3-1)49-41-20-10-8-18-38(41)43-46(49)44(48-45-39-19-9-11-21-42(39)50-47(43)45)30-24-22-29(23-25-30)31-26-27-37-35-16-5-4-14-33(35)34-15-6-7-17-36(34)40(37)28-31/h1-28H
• InChIKey: PKCFHDSNQVBNNI-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The IUPAC name of 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 170063843) is 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

What is the SMILES notation for 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The canonical SMILES for 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c32)cc1.

What is the InChIKey of 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The InChIKey is PKCFHDSNQVBNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S/c1-2-12-32(13-3-1)49-41-20-10-8-18-38(41)43-46(49)44(48-45-39-19-9-11-21-42(39)50-47(43)45)30-24-22-29(23-25-30)31-26-27-37-35-16-5-4-14-33(35)34-15-6-7-17-36(34)40(37)28-31/h1-28H.

What are the key properties of 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 652.82 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-11-(4-triphenylen-2-ylphenyl)-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 170063843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).