9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

C167H124N18O7+8 — CID 157075911

IUPAC9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
SMILESCCCC1(CCC)c2ccccc2-c2ccc(OCCOc3cc4c5c(c3)-n3c(C)cc(C)[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc21.Cc1c(-c2cc3ccccn3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cc4ccccn4c3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3ccc4ccccn34)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
InChIInChI=1S/C44H41N3O4.2C43H29N5O.C37H25N5O/c1-5-19-43(20-6-2)34-13-8-7-12-32(34)33-18-17-30(25-35(33)43)48-22-23-49-31-26-36-41-39(27-31)50-37-14-11-15-38-42(37)44(41,45-21-10-9-16-40(45)51-38)47-29(4)24-28(3)46(36)47;1-26-39(29-18-16-28(17-19-29)33-22-20-30-10-5-7-24-44(30)33)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-23-21-32-31-11-3-4-12-34(31)46(42(32)41(37)43)38-15-6-8-25-45(38)43;1-26-39(29-18-16-28(17-19-29)30-24-31-10-5-7-22-44(31)25-30)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-21-20-33-32-11-3-4-12-34(32)46(42(33)41(37)43)38-15-6-8-23-45(38)43;1-22-33(24-20-25-10-5-7-18-38(25)21-24)23(2)42-37-34-29(41(22)42)13-9-14-30(34)43-31-17-16-27-26-11-3-4-12-28(26)40(36(27)35(31)37)32-15-6-8-19-39(32)37/h7-18,21,24-27H,5-6,19-20,22-23H2,1-4H3;2*3-25H,1-2H3;3-21H,1-2H3/q4*+2
InChIKeyDTZUIPIFNTZFHD-UHFFFAOYSA-N
MW2494.95 g/mol
LogP32.30
Rot. Bonds14

About 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 157075911) has the molecular formula C167H124N18O7+8 and a molecular weight of 2494.95 g/mol. Its IUPAC name is 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
PubChem CID157075911
Molecular FormulaC167H124N18O7+8
Molecular Weight2494.95 g/mol
Exact Mass2492.99
IUPAC Name9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
SMILESCCCC1(CCC)c2ccccc2-c2ccc(OCCOc3cc4c5c(c3)-n3c(C)cc(C)[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc21.Cc1c(-c2cc3ccccn3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cc4ccccn4c3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3ccc4ccccn34)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
InChIInChI=1S/C44H41N3O4.2C43H29N5O.C37H25N5O/c1-5-19-43(20-6-2)34-13-8-7-12-32(34)33-18-17-30(25-35(33)43)48-22-23-49-31-26-36-41-39(27-31)50-37-14-11-15-38-42(37)44(41,45-21-10-9-16-40(45)51-38)47-29(4)24-28(3)46(36)47;1-26-39(29-18-16-28(17-19-29)33-22-20-30-10-5-7-24-44(30)33)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-23-21-32-31-11-3-4-12-34(31)46(42(32)41(37)43)38-15-6-8-25-45(38)43;1-26-39(29-18-16-28(17-19-29)30-24-31-10-5-7-22-44(31)25-30)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-21-20-33-32-11-3-4-12-34(32)46(42(33)41(37)43)38-15-6-8-23-45(38)43;1-22-33(24-20-25-10-5-7-18-38(25)21-24)23(2)42-37-34-29(41(22)42)13-9-14-30(34)43-31-17-16-27-26-11-3-4-12-28(26)40(36(27)35(31)37)32-15-6-8-19-39(32)37/h7-18,21,24-27H,5-6,19-20,22-23H2,1-4H3;2*3-25H,1-2H3;3-21H,1-2H3/q4*+2
InChIKeyDTZUIPIFNTZFHD-UHFFFAOYSA-N
XLogP32.30
TPSA143.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.95
LogP ≤ 532.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

9-(4-methoxy-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153413473
9-(4-methoxy-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153414875
CID 157049819
CID 157049819
2-[3-[4-(9,9-dibutylfluoren-2-yl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-[3,5-dimethyl-4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]oxypyridine;2-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;tetrakis(platinum(2+))
CID 157053164
4-(2,6-Dimethyl-4-phenylphenyl)-12-oxa-2,23-diaza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,23-triaza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,5,23-triaza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157074850
4-Indolizin-3-yl-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;4-indolizin-3-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;4-(2-indolizin-3-ylpropan-2-yl)-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-pyrrolo[1,2-a]quinolin-1-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
CID 157076093
3,5-Dimethyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7(19),8,10,13,15,17-octaene;3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157113238
CID 157137683
CID 157137683
CID 157176062
CID 157176062
CID 157181949
CID 157181949
2-[3-[4-(2,6-diethylphenyl)-5-methyl-3-phenoxypyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-[5-methyl-3-phenoxy-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;bis(2-[3-[5-methyl-3-phenoxy-4-(2,3,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide);tetrakis(platinum(2+))
CID 157191595
CID 157199184
CID 157199184

Frequently Asked Questions

What is the IUPAC name of 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The IUPAC name of 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (CID 157075911) is 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is CCCC1(CCC)c2ccccc2-c2ccc(OCCOc3cc4c5c(c3)-n3c(C)cc(C)[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc21.Cc1c(-c2cc3ccccn3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cc4ccccn4c3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3ccc4ccccn34)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.
What is the InChIKey of 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The InChIKey is DTZUIPIFNTZFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N3O4.2C43H29N5O.C37H25N5O/c1-5-19-43(20-6-2)34-13-8-7-12-32(34)33-18-17-30(25-35(33)43)48-22-23-49-31-26-36-41-39(27-31)50-37-14-11-15-38-42(37)44(41,45-21-10-9-16-40(45)51-38)47-29(4)24-28(3)46(36)47;1-26-39(29-18-16-28(17-19-29)33-22-20-30-10-5-7-24-44(30)33)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-23-21-32-31-11-3-4-12-34(31)46(42(32)41(37)43)38-15-6-8-25-45(38)43;1-26-39(29-18-16-28(17-19-29)30-24-31-10-5-7-22-44(31)25-30)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-21-20-33-32-11-3-4-12-34(32)46(42(33)41(37)43)38-15-6-8-23-45(38)43;1-22-33(24-20-25-10-5-7-18-38(25)21-24)23(2)42-37-34-29(41(22)42)13-9-14-30(34)43-31-17-16-27-26-11-3-4-12-28(26)40(36(27)35(31)37)32-15-6-8-19-39(32)37/h7-18,21,24-27H,5-6,19-20,22-23H2,1-4H3;2*3-25H,1-2H3;3-21H,1-2H3/q4*+2.
What are the key properties of 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene has a molecular weight of 2494.95 g/mol, XLogP of 32.30, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 157075911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).