13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline

C258H148N6O6S4 — CID 157049770

IUPAC13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c(-c2ccc3cccnc3c2)cc2cc3cc(-c4ccc5cccnc5c4)c4c5c(ccc4c3cc21)C(C)(C)c1ccccc1-5.c1ccc2c(c1)oc1ccc(-c3cc4cc5cc(-c6ccc7oc8ccccc8c7c6)c6ccc7ccoc7c6c5cc4c4c3ccc3ccoc34)cc12.c1ccc2cc(-c3cc4cc5cc(-c6ccc7ccccc7c6)c6c7ccsc7ccc6c5cc4c4ccc5sccc5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7oc8ccccc8c76)c5cc4c4ccc5oc6ccccc6c5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7sc8ccccc8c76)c5cc4c4ccc5sc6ccccc6c5c34)ccc2c1
InChIInChI=1S/C58H40N2.C52H28N2O2.C52H28N2S2.C50H26O4.C46H26S2/c1-57(2)47-15-7-5-13-41(47)55-49(57)23-21-39-43-32-44-38(27-37(43)28-45(53(39)55)35-19-17-33-11-9-25-59-51(33)30-35)29-46(36-20-18-34-12-10-26-60-52(34)31-36)54-40(44)22-24-50-56(54)42-14-6-8-16-48(42)58(50,3)4;2*1-3-11-45-37(9-1)51-47(55-45)19-17-35-39-28-40-34(23-33(39)24-41(49(35)51)31-15-13-29-7-5-21-53-43(29)26-31)25-42(32-16-14-30-8-6-22-54-44(30)27-32)50-36(40)18-20-48-52(50)38-10-2-4-12-46(38)56-48;1-3-7-43-33(5-1)41-22-29(11-15-45(41)53-43)37-24-31-21-32-25-38(30-12-16-46-42(23-30)34-6-2-4-8-44(34)54-46)36-14-10-28-18-20-52-50(28)48(36)40(32)26-39(31)47-35(37)13-9-27-17-19-51-49(27)47;1-3-7-29-21-31(11-9-27(29)5-1)41-24-33-23-34-25-42(32-12-10-28-6-2-4-8-30(28)22-32)46-36(14-16-44-38(46)18-20-48-44)40(34)26-39(33)35-13-15-43-37(45(35)41)17-19-47-43/h5-32H,1-4H3;2*1-28H;1-26H;1-26H
InChIKeyAABDKXIBFALMMD-UHFFFAOYSA-N
MW3556.33 g/mol
LogP74.63
Rot. Bonds10

About 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline

13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline (PubChem CID 157049770) has the molecular formula C258H148N6O6S4 and a molecular weight of 3556.33 g/mol. Its IUPAC name is 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline.

Molecular Properties

Compound Name13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline
PubChem CID157049770
Molecular FormulaC258H148N6O6S4
Molecular Weight3556.33 g/mol
Exact Mass3553.03
IUPAC Name13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c(-c2ccc3cccnc3c2)cc2cc3cc(-c4ccc5cccnc5c4)c4c5c(ccc4c3cc21)C(C)(C)c1ccccc1-5.c1ccc2c(c1)oc1ccc(-c3cc4cc5cc(-c6ccc7oc8ccccc8c7c6)c6ccc7ccoc7c6c5cc4c4c3ccc3ccoc34)cc12.c1ccc2cc(-c3cc4cc5cc(-c6ccc7ccccc7c6)c6c7ccsc7ccc6c5cc4c4ccc5sccc5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7oc8ccccc8c76)c5cc4c4ccc5oc6ccccc6c5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7sc8ccccc8c76)c5cc4c4ccc5sc6ccccc6c5c34)ccc2c1
InChIInChI=1S/C58H40N2.C52H28N2O2.C52H28N2S2.C50H26O4.C46H26S2/c1-57(2)47-15-7-5-13-41(47)55-49(57)23-21-39-43-32-44-38(27-37(43)28-45(53(39)55)35-19-17-33-11-9-25-59-51(33)30-35)29-46(36-20-18-34-12-10-26-60-52(34)31-36)54-40(44)22-24-50-56(54)42-14-6-8-16-48(42)58(50,3)4;2*1-3-11-45-37(9-1)51-47(55-45)19-17-35-39-28-40-34(23-33(39)24-41(49(35)51)31-15-13-29-7-5-21-53-43(29)26-31)25-42(32-16-14-30-8-6-22-54-44(30)27-32)50-36(40)18-20-48-52(50)38-10-2-4-12-46(38)56-48;1-3-7-43-33(5-1)41-22-29(11-15-45(41)53-43)37-24-31-21-32-25-38(30-12-16-46-42(23-30)34-6-2-4-8-44(34)54-46)36-14-10-28-18-20-52-50(28)48(36)40(32)26-39(31)47-35(37)13-9-27-17-19-51-49(27)47;1-3-7-29-21-31(11-9-27(29)5-1)41-24-33-23-34-25-42(32-12-10-28-6-2-4-8-30(28)22-32)46-36(14-16-44-38(46)18-20-48-44)40(34)26-39(33)35-13-15-43-37(45(35)41)17-19-47-43/h5-32H,1-4H3;2*1-28H;1-26H;1-26H
InChIKeyAABDKXIBFALMMD-UHFFFAOYSA-N
XLogP74.63
TPSA156.18 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms274
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003556.33
LogP ≤ 574.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline?
The IUPAC name of 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline (CID 157049770) is 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline.
What is the SMILES notation for 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline?
The canonical SMILES for 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline is CC1(C)c2ccccc2-c2c1ccc1c2c(-c2ccc3cccnc3c2)cc2cc3cc(-c4ccc5cccnc5c4)c4c5c(ccc4c3cc21)C(C)(C)c1ccccc1-5.c1ccc2c(c1)oc1ccc(-c3cc4cc5cc(-c6ccc7oc8ccccc8c7c6)c6ccc7ccoc7c6c5cc4c4c3ccc3ccoc34)cc12.c1ccc2cc(-c3cc4cc5cc(-c6ccc7ccccc7c6)c6c7ccsc7ccc6c5cc4c4ccc5sccc5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7oc8ccccc8c76)c5cc4c4ccc5oc6ccccc6c5c34)ccc2c1.c1cnc2cc(-c3cc4cc5cc(-c6ccc7cccnc7c6)c6c(ccc7sc8ccccc8c76)c5cc4c4ccc5sc6ccccc6c5c34)ccc2c1.
What is the InChIKey of 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline?
The InChIKey is AABDKXIBFALMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2.C52H28N2O2.C52H28N2S2.C50H26O4.C46H26S2/c1-57(2)47-15-7-5-13-41(47)55-49(57)23-21-39-43-32-44-38(27-37(43)28-45(53(39)55)35-19-17-33-11-9-25-59-51(33)30-35)29-46(36-20-18-34-12-10-26-60-52(34)31-36)54-40(44)22-24-50-56(54)42-14-6-8-16-48(42)58(50,3)4;2*1-3-11-45-37(9-1)51-47(55-45)19-17-35-39-28-40-34(23-33(39)24-41(49(35)51)31-15-13-29-7-5-21-53-43(29)26-31)25-42(32-16-14-30-8-6-22-54-44(30)27-32)50-36(40)18-20-48-52(50)38-10-2-4-12-46(38)56-48;1-3-7-43-33(5-1)41-22-29(11-15-45(41)53-43)37-24-31-21-32-25-38(30-12-16-46-42(23-30)34-6-2-4-8-44(34)54-46)36-14-10-28-18-20-52-50(28)48(36)40(32)26-39(31)47-35(37)13-9-27-17-19-51-49(27)47;1-3-7-29-21-31(11-9-27(29)5-1)41-24-33-23-34-25-42(32-12-10-28-6-2-4-8-30(28)22-32)46-36(14-16-44-38(46)18-20-48-44)40(34)26-39(33)35-13-15-43-37(45(35)41)17-19-47-43/h5-32H,1-4H3;2*1-28H;1-26H;1-26H.
What are the key properties of 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline?
13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline has a molecular weight of 3556.33 g/mol, XLogP of 74.63, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 13,19-di(dibenzofuran-2-yl)-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaene;13,19-dinaphthalen-2-yl-8,24-dithiaheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(28),2,4(12),5,7(11),9,13,15,17,19,21(25),22,26-tridecaene;7-(23-quinolin-7-yl-8,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(23-quinolin-7-yl-8,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)quinoline;7-(8,8,32,32-tetramethyl-23-quinolin-7-yl-17-nonacyclo[19.15.0.03,19.04,16.07,15.09,14.024,36.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),9,11,13,17,19,21,23,25(33),26,28,30,34-heptadecaenyl)quinoline is sourced from PubChem (CID 157049770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).