24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C290H181N19O4S3 — CID 157050890

IUPAC24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8sc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H40N4S.C58H35N3O2.2C58H35N3OS.C52H36N6/c1-6-20-41(21-7-1)51-38-45(54-40-53(43-24-10-3-11-25-43)65-64(66-54)44-26-12-4-13-27-44)39-52(42-22-8-2-9-23-42)61(51)68-56-33-19-17-31-50(56)60-58(68)37-35-48-47-34-36-57-59(62(47)69-63(48)60)49-30-16-18-32-55(49)67(57)46-28-14-5-15-29-46;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)62-56(41)53)44-26-14-16-28-51(44)63-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-52(2)40-23-11-9-21-36(40)46-41(52)27-28-45-47(46)37-22-10-12-26-44(37)58(45)48-38(33-17-5-3-6-18-33)31-35(32-39(48)34-19-7-4-8-20-34)49-55-50(42-24-13-15-29-53-42)57-51(56-49)43-25-14-16-30-54-43/h1-40H;3*1-35H;3-32H,1-2H3
InChIKeyAAEQEYXHHXSMER-UHFFFAOYSA-N
MW4091.97 g/mol
LogP77.83
Rot. Bonds31

About 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 157050890) has the molecular formula C290H181N19O4S3 and a molecular weight of 4091.97 g/mol. Its IUPAC name is 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID157050890
Molecular FormulaC290H181N19O4S3
Molecular Weight4091.97 g/mol
Exact Mass4088.37
IUPAC Name24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8sc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H40N4S.C58H35N3O2.2C58H35N3OS.C52H36N6/c1-6-20-41(21-7-1)51-38-45(54-40-53(43-24-10-3-11-25-43)65-64(66-54)44-26-12-4-13-27-44)39-52(42-22-8-2-9-23-42)61(51)68-56-33-19-17-31-50(56)60-58(68)37-35-48-47-34-36-57-59(62(47)69-63(48)60)49-30-16-18-32-55(49)67(57)46-28-14-5-15-29-46;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)62-56(41)53)44-26-14-16-28-51(44)63-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-52(2)40-23-11-9-21-36(40)46-41(52)27-28-45-47(46)37-22-10-12-26-44(37)58(45)48-38(33-17-5-3-6-18-33)31-35(32-39(48)34-19-7-4-8-20-34)49-55-50(42-24-13-15-29-53-42)57-51(56-49)43-25-14-16-30-54-43/h1-40H;3*1-35H;3-32H,1-2H3
InChIKeyAAEQEYXHHXSMER-UHFFFAOYSA-N
XLogP77.83
TPSA249.71 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004091.97
LogP ≤ 577.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 157050890) is 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)cc1-c1ccccc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8sc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is AAEQEYXHHXSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4S.C58H35N3O2.2C58H35N3OS.C52H36N6/c1-6-20-41(21-7-1)51-38-45(54-40-53(43-24-10-3-11-25-43)65-64(66-54)44-26-12-4-13-27-44)39-52(42-22-8-2-9-23-42)61(51)68-56-33-19-17-31-50(56)60-58(68)37-35-48-47-34-36-57-59(62(47)69-63(48)60)49-30-16-18-32-55(49)67(57)46-28-14-5-15-29-46;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)62-56(41)53)44-26-14-16-28-51(44)63-52;1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-25-43(49)53-50(61)31-29-41-42-30-32-52-54(57(42)63-56(41)53)44-26-14-16-28-51(44)62-52;1-52(2)40-23-11-9-21-36(40)46-41(52)27-28-45-47(46)37-22-10-12-26-44(37)58(45)48-38(33-17-5-3-6-18-33)31-35(32-39(48)34-19-7-4-8-20-34)49-55-50(42-24-13-15-29-53-42)57-51(56-49)43-25-14-16-30-54-43/h1-40H;3*1-35H;3-32H,1-2H3.
What are the key properties of 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 4091.97 g/mol, XLogP of 77.83, 31 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 157050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).