5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene

C206H118N40 — CID 167708677

About 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene

5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene (PubChem CID 167708677) has the molecular formula C206H118N40 and a molecular weight of 3153.49 g/mol. Its IUPAC name is 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene
• PubChem CID: 167708677
• Molecular Formula: C206H118N40
• Molecular Weight: 3153.49 g/mol
• Exact Mass: 3151.05
• IUPAC Name: 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene
• SMILES: c1cc2c(-c3nc(-c4ncncn4)nc(-c4ncncn4)n3)ccc3c2c(c1)c1cccc2c4cc(-c5nc(-c6ncncn6)nc(-c6ncncn6)n5)ccc4n3c12.c1ccc(-c2nc(-c3ccc(-c4cc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n6c7ccccc7c(c4)c56)cc3)nc(-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1
• InChI: InChI=1S/C62H37N7.2C52H31N7.C40H19N19/c1-4-17-40(18-5-1)57-63-58(41-19-6-2-7-20-41)67-62(66-57)50-35-34-48-52-37-44(36-51-46-25-12-13-28-53(46)69(56(51)52)54-29-15-26-47(50)55(48)54)38-30-32-43(33-31-38)60-64-59(42-21-8-3-9-22-42)65-61(68-60)49-27-14-23-39-16-10-11-24-45(39)49;1-5-16-33(17-6-1)47-53-48(34-18-7-2-8-19-34)56-51(55-47)40-31-30-38-37-26-15-28-41(45(37)59-42-29-14-25-32-24-13-27-39(43(32)42)44(40)46(38)59)52-57-49(35-20-9-3-10-21-35)54-50(58-52)36-22-11-4-12-23-36;1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-30-43-42(31-36)40-25-13-24-39-38-28-29-41(37-23-14-26-44(45(37)38)59(43)46(39)40)52-57-49(34-19-9-3-10-20-34)54-50(58-52)35-21-11-4-12-22-35;1-3-21-23-5-2-6-24-26-11-20(31-53-37(33-45-12-41-13-46-33)57-38(54-31)34-47-14-42-15-48-34)7-9-27(26)59(30(23)24)28-10-8-25(22(4-1)29(21)28)32-55-39(35-49-16-43-17-50-35)58-40(56-32)36-51-18-44-19-52-36/h1-37H;2*1-31H;1-19H
• InChIKey: ZMLQASKFTWJZPG-UHFFFAOYSA-N
• XLogP: 45.01
• TPSA: 481.68 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3153.49
LogP ≤ 5	45.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene?

The IUPAC name of 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene (CID 167708677) is 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene.

What is the SMILES notation for 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene?

The canonical SMILES for 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene is c1cc2c(-c3nc(-c4ncncn4)nc(-c4ncncn4)n3)ccc3c2c(c1)c1cccc2c4cc(-c5nc(-c6ncncn6)nc(-c6ncncn6)n5)ccc4n3c12.c1ccc(-c2nc(-c3ccc(-c4cc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n6c7ccccc7c(c4)c56)cc3)nc(-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1.

What is the InChIKey of 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene?

The InChIKey is ZMLQASKFTWJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N7.2C52H31N7.C40H19N19/c1-4-17-40(18-5-1)57-63-58(41-19-6-2-7-20-41)67-62(66-57)50-35-34-48-52-37-44(36-51-46-25-12-13-28-53(46)69(56(51)52)54-29-15-26-47(50)55(48)54)38-30-32-43(33-31-38)60-64-59(42-21-8-3-9-22-42)65-61(68-60)49-27-14-23-39-16-10-11-24-45(39)49;1-5-16-33(17-6-1)47-53-48(34-18-7-2-8-19-34)56-51(55-47)40-31-30-38-37-26-15-28-41(45(37)59-42-29-14-25-32-24-13-27-39(43(32)42)44(40)46(38)59)52-57-49(35-20-9-3-10-21-35)54-50(58-52)36-22-11-4-12-23-36;1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-30-43-42(31-36)40-25-13-24-39-38-28-29-41(37-23-14-26-44(45(37)38)59(43)46(39)40)52-57-49(34-19-9-3-10-20-34)54-50(58-52)35-21-11-4-12-22-35;1-3-21-23-5-2-6-24-26-11-20(31-53-37(33-45-12-41-13-46-33)57-38(54-31)34-47-14-42-15-48-34)7-9-27(26)59(30(23)24)28-10-8-25(22(4-1)29(21)28)32-55-39(35-49-16-43-17-50-35)58-40(56-32)36-51-18-44-19-52-36/h1-37H;2*1-31H;1-19H.

What are the key properties of 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene?

5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene has a molecular weight of 3153.49 g/mol, XLogP of 45.01, 25 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-bis[4,6-bis(1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;3,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene;5,16-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13(23),14,16,18,20-undecaene is sourced from PubChem (CID 167708677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).