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;5,10-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),13,15,17(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;5,18-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

C248H143N47 — CID 167573919

IUPAC5,18-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;5,10-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),13,15,17(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;5,18-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
SMILESc1cc2c(-c3nc(-c4ncncn4)nc(-c4ncncn4)n3)ccc3c2c(c1)c1cccc2c4cc(-c5nc(-c6ncncn6)nc(-c6ncncn6)n5)ccc4n3c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc5c6cccc7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)ccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1
InChIInChI=1S/4C52H31N7.C40H19N19/c1-5-16-33(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;1-5-15-33(16-6-1)47-53-48(34-17-7-2-8-18-34)56-51(55-47)37-27-28-43-40(29-37)42-31-38(30-41-39-25-13-23-32-24-14-26-44(45(32)39)59(43)46(41)42)52-57-49(35-19-9-3-10-20-35)54-50(58-52)36-21-11-4-12-22-36;1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-29-43-42(31-36)40-26-14-25-39-37-23-13-24-38-41(28-30-44(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/h4*1-31H;1-19H
InChIKeyGGSXXTURPLBMKH-UHFFFAOYSA-N
MW3781.20 g/mol
LogP54.55
Rot. Bonds30

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;5,10-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),13,15,17(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;5,18-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

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;5,10-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),13,15,17(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;5,18-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 (PubChem CID 167573919) has the molecular formula C248H143N47 and a molecular weight of 3781.20 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;5,10-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),13,15,17(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;5,18-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.

Molecular Properties

Compound Name5,18-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;5,10-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),13,15,17(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;5,18-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
PubChem CID167573919
Molecular FormulaC248H143N47
Molecular Weight3781.20 g/mol
Exact Mass3778.26
IUPAC Name5,18-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;5,10-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),13,15,17(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;5,18-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
SMILESc1cc2c(-c3nc(-c4ncncn4)nc(-c4ncncn4)n3)ccc3c2c(c1)c1cccc2c4cc(-c5nc(-c6ncncn6)nc(-c6ncncn6)n5)ccc4n3c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc5c6cccc7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)ccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5n5c6cccc7cccc(c3c45)c76)n2)cc1
InChIInChI=1S/4C52H31N7.C40H19N19/c1-5-16-33(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;1-5-15-33(16-6-1)47-53-48(34-17-7-2-8-18-34)56-51(55-47)37-27-28-43-40(29-37)42-31-38(30-41-39-25-13-23-32-24-14-26-44(45(32)39)59(43)46(41)42)52-57-49(35-19-9-3-10-20-35)54-50(58-52)36-21-11-4-12-22-36;1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-29-43-42(31-36)40-26-14-25-39-37-23-13-24-38-41(28-30-44(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/h4*1-31H;1-19H
InChIKeyGGSXXTURPLBMKH-UHFFFAOYSA-N
XLogP54.55
TPSA563.43 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds30
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003781.20
LogP ≤ 554.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Analyze 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;5,10-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),13,15,17(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;5,18-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 with MolForge

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Related Compounds

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
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
CID 164839377
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
CID 164839328
18-(4-naphthalen-1-yl-6-phenyl-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),9,11,13,15,17,19,21(23)-undecaene
CID 164839267
3-(4,6-diphenyl-2-pyridinyl)-11-(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
CID 164839319
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,11(32),12,14,16,19(24),20,22,25,27,29-pentadecaene;22-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,11(32),12,14,16,19(24),20,22,25,27,29-pentadecaene;22-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,11(32),12,14,16,19(24),20,22,25,27,29-pentadecaene
CID 159029933
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-15-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 168768228
10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(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
CID 164839346
5-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-15-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 146573232
3-(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
CID 147491263
9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 176880022
5,15-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 168720024

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;5,10-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),13,15,17(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;5,18-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?
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;5,10-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),13,15,17(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;5,18-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 (CID 167573919) 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;5,10-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),13,15,17(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;5,18-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.
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;5,10-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),13,15,17(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;5,18-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?
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;5,10-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),13,15,17(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;5,18-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 is c1cc2c(-c3nc(-c4ncncn4)nc(-c4ncncn4)n3)ccc3c2c(c1)c1cccc2c4cc(-c5nc(-c6ncncn6)nc(-c6ncncn6)n5)ccc4n3c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc5c6cccc7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)ccc(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;5,10-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),13,15,17(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;5,18-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?
The InChIKey is GGSXXTURPLBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C52H31N7.C40H19N19/c1-5-16-33(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;1-5-15-33(16-6-1)47-53-48(34-17-7-2-8-18-34)56-51(55-47)37-27-28-43-40(29-37)42-31-38(30-41-39-25-13-23-32-24-14-26-44(45(32)39)59(43)46(41)42)52-57-49(35-19-9-3-10-20-35)54-50(58-52)36-21-11-4-12-22-36;1-5-15-32(16-6-1)47-53-48(33-17-7-2-8-18-33)56-51(55-47)36-27-29-43-42(31-36)40-26-14-25-39-37-23-13-24-38-41(28-30-44(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/h4*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;5,10-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),13,15,17(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;5,18-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?
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;5,10-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),13,15,17(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;5,18-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 has a molecular weight of 3781.20 g/mol, XLogP of 54.55, 30 rotatable bonds, 0 hydrogen bond donors, and 47 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;5,10-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),13,15,17(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;5,18-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 is sourced from PubChem (CID 167573919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).