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

C142H97N11O4+6 — CID 157113238

IUPAC3,5-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
SMILESCc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C2c1c(cccc1-n1c2ccccc2c2ccc[n+](C)c21)O3
InChIInChI=1S/C50H36N4O.C49H32N4O.C43H29N3O2/c1-30-46(39-28-27-37(35-17-6-7-18-36(35)39)34-20-10-15-32-14-4-5-16-33(32)34)31(2)54-49-47-42(23-11-25-44(47)55-45-26-12-24-43(48(45)49)53(30)54)52-41-22-9-8-19-38(41)40-21-13-29-51(3)50(40)52;1-29-45(38-25-24-36(34-16-5-6-17-35(34)38)33-19-11-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(52(29)53)21-12-22-42(46)54-43-27-26-39-37-18-7-8-20-40(37)51(48(39)47(43)49)44-23-9-10-28-50(44)49;1-26-40(34-24-23-33(31-15-5-6-16-32(31)34)30-17-9-13-28-12-3-4-14-29(28)30)27(2)46-43-41-35(45(26)46)18-10-19-36(41)47-37-20-11-21-38(42(37)43)48-39-22-7-8-25-44(39)43/h4-29,49H,1-3H3;3-28H,1-2H3;3-25H,1-2H3/q3*+2
InChIKeyRISNRXKFJCBIKK-UHFFFAOYSA-N
MW2021.41 g/mol
LogP30.57
Rot. Bonds7

About 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

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 (PubChem CID 157113238) has the molecular formula C142H97N11O4+6 and a molecular weight of 2021.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID157113238
Molecular FormulaC142H97N11O4+6
Molecular Weight2021.41 g/mol
Exact Mass2019.77
IUPAC Name3,5-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
SMILESCc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C2c1c(cccc1-n1c2ccccc2c2ccc[n+](C)c21)O3
InChIInChI=1S/C50H36N4O.C49H32N4O.C43H29N3O2/c1-30-46(39-28-27-37(35-17-6-7-18-36(35)39)34-20-10-15-32-14-4-5-16-33(32)34)31(2)54-49-47-42(23-11-25-44(47)55-45-26-12-24-43(48(45)49)53(30)54)52-41-22-9-8-19-38(41)40-21-13-29-51(3)50(40)52;1-29-45(38-25-24-36(34-16-5-6-17-35(34)38)33-19-11-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(52(29)53)21-12-22-42(46)54-43-27-26-39-37-18-7-8-20-40(37)51(48(39)47(43)49)44-23-9-10-28-50(44)49;1-26-40(34-24-23-33(31-15-5-6-16-32(31)34)30-17-9-13-28-12-3-4-14-29(28)30)27(2)46-43-41-35(45(26)46)18-10-19-36(41)47-37-20-11-21-38(42(37)43)48-39-22-7-8-25-44(39)43/h4-29,49H,1-3H3;3-28H,1-2H3;3-25H,1-2H3/q3*+2
InChIKeyRISNRXKFJCBIKK-UHFFFAOYSA-N
XLogP30.57
TPSA84.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002021.41
LogP ≤ 530.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C2c1c(cccc1-n1c2ccccc2c2ccc[n+](C)c21)O3.
What is the InChIKey of 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?
The InChIKey is RISNRXKFJCBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4O.C49H32N4O.C43H29N3O2/c1-30-46(39-28-27-37(35-17-6-7-18-36(35)39)34-20-10-15-32-14-4-5-16-33(32)34)31(2)54-49-47-42(23-11-25-44(47)55-45-26-12-24-43(48(45)49)53(30)54)52-41-22-9-8-19-38(41)40-21-13-29-51(3)50(40)52;1-29-45(38-25-24-36(34-16-5-6-17-35(34)38)33-19-11-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(52(29)53)21-12-22-42(46)54-43-27-26-39-37-18-7-8-20-40(37)51(48(39)47(43)49)44-23-9-10-28-50(44)49;1-26-40(34-24-23-33(31-15-5-6-16-32(31)34)30-17-9-13-28-12-3-4-14-29(28)30)27(2)46-43-41-35(45(26)46)18-10-19-36(41)47-37-20-11-21-38(42(37)43)48-39-22-7-8-25-44(39)43/h4-29,49H,1-3H3;3-28H,1-2H3;3-25H,1-2H3/q3*+2.
What are the key properties of 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?
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 has a molecular weight of 2021.41 g/mol, XLogP of 30.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157113238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).