7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

C66H41N5OS — CID 146251183

About 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251183) has the molecular formula C66H41N5OS and a molecular weight of 952.15 g/mol. Its IUPAC name is 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251183
• Molecular Formula: C66H41N5OS
• Molecular Weight: 952.15 g/mol
• Exact Mass: 951.30
• IUPAC Name: 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C66H41N5OS/c1-2-17-47(18-3-1)69(49-19-14-20-50(41-49)70-58-25-10-12-27-61(58)72-62-28-13-11-26-59(62)70)60-38-36-51(64-65(60)68-73-67-64)43-31-34-48(35-32-43)71-57-37-33-46(45-30-29-42-15-4-5-16-44(42)39-45)40-56(57)63-54-23-8-6-21-52(54)53-22-7-9-24-55(53)66(63)71/h1-41H
• InChIKey: MUOGBCUKNVJFJX-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 46.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.15
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 146251183) is 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1.

What is the InChIKey of 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The InChIKey is MUOGBCUKNVJFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N5OS/c1-2-17-47(18-3-1)69(49-19-14-20-50(41-49)70-58-25-10-12-27-61(58)72-62-28-13-11-26-59(62)70)60-38-36-51(64-65(60)68-73-67-64)43-31-34-48(35-32-43)71-57-37-33-46(45-30-29-42-15-4-5-16-44(42)39-45)40-56(57)63-54-23-8-6-21-52(54)53-22-7-9-24-55(53)66(63)71/h1-41H.

What are the key properties of 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 952.15 g/mol, XLogP of 18.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).