About 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene
5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene (PubChem CID 167700794) has the molecular formula C121H75N9S2
and a molecular weight of 1785.53 g/mol. Its IUPAC name is 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene.
Frequently Asked Questions
What is the IUPAC name of 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene?
The IUPAC name of 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene (CID 167700794) is 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene.
What is the SMILES notation for 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene?
The canonical SMILES for 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene is [2H]c1c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c([2H])c([2H])c([2H])c([2H])c5c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c43)nc3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1C.[2H]c1c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c5c([2H])c([2H])c([2H])c([2H])c5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1C.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3nc4c([2H])c([2H])c([2H])c([2H])c4nc3-n3c4c([2H])c([2H])c([2H])c5c4c4c6c(c([2H])c([2H])c(C)c6c([2H])c([2H])c43)-c3c([2H])c([2H])c([2H])c([2H])c3-5)c2[2H])c([2H])c1[2H].
What is the InChIKey of 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene?
The InChIKey is YIWXNNPYXJFEGO-RASQBFNXSA-N. The full InChI is InChI=1S/C43H27N3.C41H25N3S.C37H23N3S/c1-26-21-22-34-32-16-6-5-15-31(32)33-17-10-20-37-40(33)41-38(24-23-30(26)39(34)41)46(37)43-42(44-35-18-7-8-19-36(35)45-43)29-14-9-13-28(25-29)27-11-3-2-4-12-27;1-24-18-20-26(21-19-24)37-32-23-22-25-10-2-3-11-27(25)38(32)43-41(42-37)44-33-16-8-6-14-30(33)35-28-12-4-5-13-29(28)36-31-15-7-9-17-34(31)45-40(36)39(35)44;1-22-18-20-23(21-19-22)34-26-12-4-7-15-29(26)38-37(39-34)40-30-16-8-5-13-27(30)32-33-28-14-6-9-17-31(28)41-36(33)25-11-3-2-10-24(25)35(32)40/h2-25H,1H3;2-23H,1H3;2-21H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D;2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.
What are the key properties of 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene?
5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene has a molecular weight of 1785.53 g/mol, XLogP of 32.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,12,13,14,15,19,20,21,22-dodecadeuterio-24-[5,6,7,8,9,10-hexadeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)quinazolin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;4,5,6,9,10,11,12,15,16,19,20-undecadeuterio-17-methyl-23-[5,6,7,8-tetradeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene is sourced from PubChem (CID 167700794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).