17-naphthalen-1-yl-19-(3-phenylphenyl)-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

C40H24N2S — CID 129129002

About 17-naphthalen-1-yl-19-(3-phenylphenyl)-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-phenylphenyl)-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 129129002) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 17-naphthalen-1-yl-19-(3-phenylphenyl)-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-phenylphenyl)-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: 129129002
• Molecular Formula: C40H24N2S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.17
• IUPAC Name: 17-naphthalen-1-yl-19-(3-phenylphenyl)-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(-c3nc(-c4cccc5ccccc45)nc4c3sc3c5ccccc5c5ccccc5c43)c2)cc1
• InChI: InChI=1S/C40H24N2S/c1-2-12-25(13-3-1)27-16-10-17-28(24-27)36-39-37(42-40(41-36)34-23-11-15-26-14-4-5-18-29(26)34)35-32-21-8-6-19-30(32)31-20-7-9-22-33(31)38(35)43-39/h1-24H
• InChIKey: DZPWMIQHQWBHFT-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	11.31
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-phenylphenyl)-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-phenylphenyl)-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 129129002) is 17-naphthalen-1-yl-19-(3-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c3nc(-c4cccc5ccccc45)nc4c3sc3c5ccccc5c5ccccc5c43)c2)cc1.

What is the InChIKey of 17-naphthalen-1-yl-19-(3-phenylphenyl)-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 DZPWMIQHQWBHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-12-25(13-3-1)27-16-10-17-28(24-27)36-39-37(42-40(41-36)34-23-11-15-26-14-4-5-18-29(26)34)35-32-21-8-6-19-30(32)31-20-7-9-22-33(31)38(35)43-39/h1-24H.

What are the key properties of 17-naphthalen-1-yl-19-(3-phenylphenyl)-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-phenylphenyl)-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 564.71 g/mol, XLogP of 11.31, 3 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-phenylphenyl)-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 129129002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).