4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

C77H48ClN7S — CID 142571837

About 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 142571837) has the molecular formula C77H48ClN7S and a molecular weight of 1138.80 g/mol. Its IUPAC name is 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• PubChem CID: 142571837
• Molecular Formula: C77H48ClN7S
• Molecular Weight: 1138.80 g/mol
• Exact Mass: 1137.34
• IUPAC Name: 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• SMILES: C[C@H](Cc1cc(-c2nc(Cl)nc(-c3ccccc3)n2)cc2ccccc12)c1ccc2c3ccccc3c3c4cccc(-c5cccc6c5sc5ccc7ccccc7c56)c4n(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3c2c1
• InChI: InChI=1S/C77H48ClN7S/c1-45(40-54-43-55(42-52-25-11-12-26-56(52)54)75-79-72(81-76(78)82-75)48-20-4-2-5-21-48)50-36-38-59-58-28-14-15-29-60(58)68-63-32-16-30-61(62-31-17-33-64-67-57-27-13-10-19-47(57)37-39-66(67)86-71(62)64)69(63)85(70(68)65(59)44-50)77-83-73(49-22-6-3-7-23-49)80-74(84-77)53-35-34-46-18-8-9-24-51(46)41-53/h2-39,41-45H,40H2,1H3/t45-/m1/s1
• InChIKey: BYHAYXYPLZNLFF-WBVITSLISA-N
• XLogP: 20.62
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.80
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The IUPAC name of 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 142571837) is 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is C[C@H](Cc1cc(-c2nc(Cl)nc(-c3ccccc3)n2)cc2ccccc12)c1ccc2c3ccccc3c3c4cccc(-c5cccc6c5sc5ccc7ccccc7c56)c4n(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3c2c1.

What is the InChIKey of 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The InChIKey is BYHAYXYPLZNLFF-WBVITSLISA-N. The full InChI is InChI=1S/C77H48ClN7S/c1-45(40-54-43-55(42-52-25-11-12-26-56(52)54)75-79-72(81-76(78)82-75)48-20-4-2-5-21-48)50-36-38-59-58-28-14-15-29-60(58)68-63-32-16-30-61(62-31-17-33-64-67-57-27-13-10-19-47(57)37-39-66(67)86-71(62)64)69(63)85(70(68)65(59)44-50)77-83-73(49-22-6-3-7-23-49)80-74(84-77)53-35-34-46-18-8-9-24-51(46)41-53/h2-39,41-45H,40H2,1H3/t45-/m1/s1.

What are the key properties of 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 1138.80 g/mol, XLogP of 20.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]propan-2-yl]-21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 142571837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).