About 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline
3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline (PubChem CID 161121306) has the molecular formula C222H130N12O2S
and a molecular weight of 3029.63 g/mol. Its IUPAC name is 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline.
Frequently Asked Questions
What is the IUPAC name of 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline?
The IUPAC name of 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline (CID 161121306) is 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline.
What is the SMILES notation for 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline?
The canonical SMILES for 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4c5ccccc5n(-c5ccccc5)c43)nc3ccc4ccccc4c23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4c5ccccc5oc43)nc3ccc4ccccc4c23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)c3ccccc3n5-c3ccccc3)nc3c2ccc2ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5oc6ccccc6c5cc43)nc3c2ccc2ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5sc6ccccc6c5cc43)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline?
The InChIKey is UKZHGMDATDPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H29N3.2C42H24N2O.C42H24N2S/c1-3-14-31(15-4-1)46-45-34-18-8-7-13-30(34)24-28-42(45)49-48(50-46)32-23-25-36-39-26-27-40-37-20-11-12-22-43(37)51(33-16-5-2-6-17-33)47(40)44(39)38-21-10-9-19-35(38)41(36)29-32;1-3-14-31(15-4-1)46-39-26-23-30-13-7-8-18-34(30)47(39)50-48(49-46)32-24-25-37-40(27-32)35-19-9-10-20-36(35)42-29-45-43(28-41(37)42)38-21-11-12-22-44(38)51(45)33-16-5-2-6-17-33;1-2-11-26(12-3-1)40-39-28-13-5-4-10-25(28)19-23-36(39)43-42(44-40)27-18-20-30-33-21-22-34-31-15-8-9-17-37(31)45-41(34)38(33)32-16-7-6-14-29(32)35(30)24-27;1-2-11-26(12-3-1)40-33-21-18-25-10-4-5-13-28(25)41(33)44-42(43-40)27-19-20-31-34(22-27)29-14-6-7-15-30(29)36-24-39-37(23-35(31)36)32-16-8-9-17-38(32)45-39;1-2-11-26(12-3-1)41-40-28-13-5-4-10-25(28)19-21-37(40)43-42(44-41)27-18-20-31-33(22-27)29-14-6-7-15-30(29)35-24-39-36(23-34(31)35)32-16-8-9-17-38(32)45-39/h2*1-29H;3*1-24H.
What are the key properties of 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline?
3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline has a molecular weight of 3029.63 g/mol, XLogP of 60.24, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-4-phenylbenzo[h]quinazoline;16-phenyl-5-(1-phenylbenzo[f]quinazolin-3-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;23-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;1-phenyl-3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzo[f]quinazoline is sourced from PubChem (CID 161121306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).