About 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (PubChem CID 158665448) has the molecular formula C209H128N14O2S
and a molecular weight of 2899.49 g/mol. Its IUPAC name is 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.
Frequently Asked Questions
What is the IUPAC name of 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The IUPAC name of 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (CID 158665448) is 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.
What is the SMILES notation for 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The canonical SMILES for 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4ccc5c6cc7ccccc7cc6oc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)C(c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3-5)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4ccc5c6ccc7ccccc7c6sc5c43)n2)cc1.c1ccc(-n2c3c4ccccc4c4ccccc4c3c3ccc4c5ccccc5n(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4c32)cc1.c1ccc2cc(-n3c4ccccc4c4ccc5c6cc7ccccc7cc6oc5c43)ccc2c1.
What is the InChIKey of 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The InChIKey is IDHGKINZIALUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.C47H31N.C42H25N3O.C41H24N4S.C32H19NO/c1-2-14-30(15-3-1)52-45-36-20-7-5-17-33(36)32-16-4-6-19-35(32)44(45)38-25-24-37-34-18-8-9-23-43(34)51(46(37)47(38)52)31-28-41(39-21-10-12-26-48-39)50-42(29-31)40-22-11-13-27-49-40;1-4-15-32(16-5-1)34-18-14-23-37(31-34)48-43-26-13-12-25-39(43)40-28-29-41-44-38-24-11-10-17-33(38)27-30-42(44)47(45(41)46(40)48,35-19-6-2-7-20-35)36-21-8-3-9-22-36;1-3-11-26(12-4-1)36-25-39(44-42(43-36)27-13-5-2-6-14-27)45-37-23-30-17-9-7-15-28(30)21-34(37)32-19-20-33-35-22-29-16-8-10-18-31(29)24-38(35)46-41(33)40(32)45;1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)45-35-24-29-17-8-7-16-28(29)23-34(35)31-21-22-33-32-20-19-25-11-9-10-18-30(25)37(32)46-38(33)36(31)45;1-2-8-21-17-24(14-13-20(21)7-1)33-29-12-6-5-11-25(29)26-15-16-27-28-18-22-9-3-4-10-23(22)19-30(28)34-32(27)31(26)33/h1-29H;1-31H;1-25H;1-24H;1-19H.
What are the key properties of 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene has a molecular weight of 2899.49 g/mol, XLogP of 54.75, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diphenyl-15-(3-phenylphenyl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-phenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene;3-naphthalen-2-yl-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 158665448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).