5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C288H164N28O8S4 — CID 157136927

IUPAC5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32.O=c1c2ccccc2c2cc(-c3ccc(-c4ccccn4)cn3)cc3c4cc(-c5ccc(-c6ccccn6)nc5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4cc(-c5ccccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4ccccc4n1c23.O=c1c2ccccc2c2cc(-c3cnccn3)cc3c4cc(-c5cnccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4ccccc4n1c23
InChIInChI=1S/C49H29N7O.2C43H23NOS2.C39H23N5O.C34H20N4O.C29H17N3O.C27H15N5O.C24H14N2O/c57-49-37-24-14-13-23-36(37)39-28-35(48-54-45(32-19-9-3-10-20-32)51-46(55-48)33-21-11-4-12-22-33)29-40-38-27-34(25-26-41(38)56(49)42(39)40)47-52-43(30-15-5-1-6-16-30)50-44(53-47)31-17-7-2-8-18-31;45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39;45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40;45-39-29-8-2-1-7-28(29)31-20-27(34-14-12-26(23-42-34)33-9-3-5-17-40-33)21-32-30-19-24(13-16-37(30)44(39)38(31)32)25-11-15-36(43-22-25)35-10-4-6-18-41-35;39-34-26-17-8-7-15-24(26)27-19-23(20-28-25-16-9-10-18-29(25)38(34)30(27)28)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22;33-29-21-8-2-1-7-20(21)23-16-19(26-10-4-6-14-31-26)17-24-22-15-18(25-9-3-5-13-30-25)11-12-27(22)32(29)28(23)24;33-27-19-4-2-1-3-18(19)21-12-17(24-15-29-8-10-31-24)13-22-20-11-16(23-14-28-7-9-30-23)5-6-25(20)32(27)26(21)22;27-24-18-9-2-1-7-16(18)19-13-15(21-10-5-6-12-25-21)14-20-17-8-3-4-11-22(17)26(24)23(19)20/h1-29H;2*1-23H;1-23H;1-20H;1-17H;1-15H;1-14H
InChIKeyAJSPXZKFAGFVKN-UHFFFAOYSA-N
MW4272.94 g/mol
LogP67.62
Rot. Bonds22

About 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 157136927) has the molecular formula C288H164N28O8S4 and a molecular weight of 4272.94 g/mol. Its IUPAC name is 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID157136927
Molecular FormulaC288H164N28O8S4
Molecular Weight4272.94 g/mol
Exact Mass4269.22
IUPAC Name5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32.O=c1c2ccccc2c2cc(-c3ccc(-c4ccccn4)cn3)cc3c4cc(-c5ccc(-c6ccccn6)nc5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4cc(-c5ccccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4ccccc4n1c23.O=c1c2ccccc2c2cc(-c3cnccn3)cc3c4cc(-c5cnccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4ccccc4n1c23
InChIInChI=1S/C49H29N7O.2C43H23NOS2.C39H23N5O.C34H20N4O.C29H17N3O.C27H15N5O.C24H14N2O/c57-49-37-24-14-13-23-36(37)39-28-35(48-54-45(32-19-9-3-10-20-32)51-46(55-48)33-21-11-4-12-22-33)29-40-38-27-34(25-26-41(38)56(49)42(39)40)47-52-43(30-15-5-1-6-16-30)50-44(53-47)31-17-7-2-8-18-31;45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39;45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40;45-39-29-8-2-1-7-28(29)31-20-27(34-14-12-26(23-42-34)33-9-3-5-17-40-33)21-32-30-19-24(13-16-37(30)44(39)38(31)32)25-11-15-36(43-22-25)35-10-4-6-18-41-35;39-34-26-17-8-7-15-24(26)27-19-23(20-28-25-16-9-10-18-29(25)38(34)30(27)28)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22;33-29-21-8-2-1-7-20(21)23-16-19(26-10-4-6-14-31-26)17-24-22-15-18(25-9-3-5-13-30-25)11-12-27(22)32(29)28(23)24;33-27-19-4-2-1-3-18(19)21-12-17(24-15-29-8-10-31-24)13-22-20-11-16(23-14-28-7-9-30-23)5-6-25(20)32(27)26(21)22;27-24-18-9-2-1-7-16(18)19-13-15(21-10-5-6-12-25-21)14-20-17-8-3-4-11-22(17)26(24)23(19)20/h1-29H;2*1-23H;1-23H;1-20H;1-17H;1-15H;1-14H
InChIKeyAJSPXZKFAGFVKN-UHFFFAOYSA-N
XLogP67.62
TPSA429.64 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds22
Heavy Atoms328
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004272.94
LogP ≤ 567.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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What is the IUPAC name of 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 157136927) is 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32.O=c1c2ccccc2c2cc(-c3ccc(-c4ccccn4)cn3)cc3c4cc(-c5ccc(-c6ccccn6)nc5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4cc(-c5ccccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3ccccn3)cc3c4ccccc4n1c23.O=c1c2ccccc2c2cc(-c3cnccn3)cc3c4cc(-c5cnccn5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c23.O=c1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c4ccccc4n1c23.
What is the InChIKey of 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is AJSPXZKFAGFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7O.2C43H23NOS2.C39H23N5O.C34H20N4O.C29H17N3O.C27H15N5O.C24H14N2O/c57-49-37-24-14-13-23-36(37)39-28-35(48-54-45(32-19-9-3-10-20-32)51-46(55-48)33-21-11-4-12-22-33)29-40-38-27-34(25-26-41(38)56(49)42(39)40)47-52-43(30-15-5-1-6-16-30)50-44(53-47)31-17-7-2-8-18-31;45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39;45-43-31-10-2-1-7-28(31)35-22-27(26-15-18-41-34(21-26)30-9-4-6-12-39(30)47-41)23-36-32-19-24(13-16-37(32)44(43)42(35)36)25-14-17-40-33(20-25)29-8-3-5-11-38(29)46-40;45-39-29-8-2-1-7-28(29)31-20-27(34-14-12-26(23-42-34)33-9-3-5-17-40-33)21-32-30-19-24(13-16-37(30)44(39)38(31)32)25-11-15-36(43-22-25)35-10-4-6-18-41-35;39-34-26-17-8-7-15-24(26)27-19-23(20-28-25-16-9-10-18-29(25)38(34)30(27)28)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22;33-29-21-8-2-1-7-20(21)23-16-19(26-10-4-6-14-31-26)17-24-22-15-18(25-9-3-5-13-30-25)11-12-27(22)32(29)28(23)24;33-27-19-4-2-1-3-18(19)21-12-17(24-15-29-8-10-31-24)13-22-20-11-16(23-14-28-7-9-30-23)5-6-25(20)32(27)26(21)22;27-24-18-9-2-1-7-16(18)19-13-15(21-10-5-6-12-25-21)14-20-17-8-3-4-11-22(17)26(24)23(19)20/h1-29H;2*1-23H;1-23H;1-20H;1-17H;1-15H;1-14H.
What are the key properties of 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 4272.94 g/mol, XLogP of 67.62, 22 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5,10-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5,10-di(pyrazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;5,10-dipyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;10-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;10-(5-pyridin-2-yl-2-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 157136927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).