5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene

C86H56F2N10S2 — CID 163458648

About 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene

5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene (PubChem CID 163458648) has the molecular formula C86H56F2N10S2 and a molecular weight of 1331.59 g/mol. Its IUPAC name is 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene.

Molecular Properties

• Compound Name: 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene
• PubChem CID: 163458648
• Molecular Formula: C86H56F2N10S2
• Molecular Weight: 1331.59 g/mol
• Exact Mass: 1330.41
• IUPAC Name: 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene
• SMILES: CC1C=Cc2c(nc(C3(C)C=CC=CC3)c3c2nc2sc4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccc9nc(-c%10ccccc%10)c%10c(c89)NC8Sc9ccc(-c%11c%12ccccc%12c(-c%12ccc(F)nc%12F)c%12ccccc%11%12)cc9N%108)cc7)n6)c5)cc4n23)C1
• InChI: InChI=1S/C86H56F2N10S2/c1-48-30-37-62-65(44-48)90-79(86(2)42-14-5-15-43-86)78-75(62)92-84-98(78)66-46-54(35-39-68(66)99-84)53-22-16-23-56(45-53)83-95-81(51-20-8-4-9-21-51)94-82(96-83)52-33-31-49(32-34-52)57-28-17-29-64-73(57)76-77(74(89-64)50-18-6-3-7-19-50)97-67-47-55(36-40-69(67)100-85(97)93-76)71-58-24-10-12-26-60(58)72(61-27-13-11-25-59(61)71)63-38-41-70(87)91-80(63)88/h3-42,45-48,85,93H,43-44H2,1-2H3
• InChIKey: BMRQFXFNWQIOHB-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.59
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene?

The IUPAC name of 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene (CID 163458648) is 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene.

What is the SMILES notation for 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene?

The canonical SMILES for 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene is CC1C=Cc2c(nc(C3(C)C=CC=CC3)c3c2nc2sc4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccc9nc(-c%10ccccc%10)c%10c(c89)NC8Sc9ccc(-c%11c%12ccccc%12c(-c%12ccc(F)nc%12F)c%12ccccc%11%12)cc9N%108)cc7)n6)c5)cc4n23)C1.

What is the InChIKey of 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene?

The InChIKey is BMRQFXFNWQIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56F2N10S2/c1-48-30-37-62-65(44-48)90-79(86(2)42-14-5-15-43-86)78-75(62)92-84-98(78)66-46-54(35-39-68(66)99-84)53-22-16-23-56(45-53)83-95-81(51-20-8-4-9-21-51)94-82(96-83)52-33-31-49(32-34-52)57-28-17-29-64-73(57)76-77(74(89-64)50-18-6-3-7-19-50)97-67-47-55(36-40-69(67)100-85(97)93-76)71-58-24-10-12-26-60(58)72(61-27-13-11-25-59(61)71)63-38-41-70(87)91-80(63)88/h3-42,45-48,85,93H,43-44H2,1-2H3.

What are the key properties of 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene?

5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene has a molecular weight of 1331.59 g/mol, XLogP of 22.08, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-14-[4-[4-[3-[16-methyl-20-(1-methylcyclohexa-2,4-dien-1-yl)-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13(18),14,19-octaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,13,15,17,19-octaene is sourced from PubChem (CID 163458648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).