17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C46H28N2S — CID 129128939

About 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 129128939) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 129128939
• Molecular Formula: C46H28N2S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.20
• IUPAC Name: 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5c4sc4c6ccccc6c6ccccc6c54)c3)c2)cc1
• InChI: InChI=1S/C46H28N2S/c1-2-13-29(14-3-1)31-17-10-18-32(27-31)33-19-11-20-34(28-33)42-45-43(48-46(47-42)40-26-12-16-30-15-4-5-21-35(30)40)41-38-24-8-6-22-36(38)37-23-7-9-25-39(37)44(41)49-45/h1-28H
• InChIKey: ROHMWPFLHJUWHO-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	12.97
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 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 129128939) is 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5c4sc4c6ccccc6c6ccccc6c54)c3)c2)cc1.

What is the InChIKey of 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is ROHMWPFLHJUWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-13-29(14-3-1)31-17-10-18-32(27-31)33-19-11-20-34(28-33)42-45-43(48-46(47-42)40-26-12-16-30-15-4-5-21-35(30)40)41-38-24-8-6-22-36(38)37-23-7-9-25-39(37)44(41)49-45/h1-28H.

What are the key properties of 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 129128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).