3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene

C124H77N21+6 — CID 157253964

About 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene

3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene (PubChem CID 157253964) has the molecular formula C124H77N21+6 and a molecular weight of 1861.13 g/mol. Its IUPAC name is 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene
• PubChem CID: 157253964
• Molecular Formula: C124H77N21+6
• Molecular Weight: 1861.13 g/mol
• Exact Mass: 1859.66
• IUPAC Name: 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene
• SMILES: Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c4ccccc4n(c23)-c2cccc[n+]21.Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-n2c3ccccc3c3ccc[n+]1c32.c1cc2c3c(c1)-n1cc(-c4ccc5ncccn45)c[n+]1C31c3c4c(cc5c6ccccc6n(c35)-c3cccc[n+]31)c1ccccc1n4-2
• InChI: InChI=1S/2C42H27N7.C40H23N7/c1-24-37(32-19-20-36-43-21-9-22-44(32)36)25(2)49-42-38-33(15-7-16-35(38)48(24)49)46-30-13-5-3-10-26(30)28-17-18-34(39(42)40(28)46)47-31-14-6-4-11-27(31)29-12-8-23-45(42)41(29)47;1-24-37(32-19-20-35-43-21-9-22-44(32)35)25(2)49-42-38-33(46-30-12-5-3-10-26(30)28-16-18-34(48(24)49)39(42)40(28)46)17-15-29-27-11-4-6-13-31(27)47(41(29)38)36-14-7-8-23-45(36)42;1-3-11-30-25(9-1)27-21-28-26-10-2-4-12-31(26)47-35-15-5-6-20-43(35)40-36-32(13-7-14-33(36)46(30)38(27)37(40)39(28)47)44-22-24(23-45(40)44)29-16-17-34-41-18-8-19-42(29)34/h2*3-23H,1-2H3;1-23H/q3*+2
• InChIKey: PKFBIGFBPRUMSG-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 119.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.13
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene?

The IUPAC name of 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene (CID 157253964) is 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene.

What is the SMILES notation for 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene?

The canonical SMILES for 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene is Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c4ccccc4n(c23)-c2cccc[n+]21.Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-n2c3ccccc3c3ccc[n+]1c32.c1cc2c3c(c1)-n1cc(-c4ccc5ncccn45)c[n+]1C31c3c4c(cc5c6ccccc6n(c35)-c3cccc[n+]31)c1ccccc1n4-2.

What is the InChIKey of 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene?

The InChIKey is PKFBIGFBPRUMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H27N7.C40H23N7/c1-24-37(32-19-20-36-43-21-9-22-44(32)36)25(2)49-42-38-33(15-7-16-35(38)48(24)49)46-30-13-5-3-10-26(30)28-17-18-34(39(42)40(28)46)47-31-14-6-4-11-27(31)29-12-8-23-45(42)41(29)47;1-24-37(32-19-20-35-43-21-9-22-44(32)35)25(2)49-42-38-33(46-30-12-5-3-10-26(30)28-16-18-34(48(24)49)39(42)40(28)46)17-15-29-27-11-4-6-13-31(27)47(41(29)38)36-14-7-8-23-45(36)42;1-3-11-30-25(9-1)27-21-28-26-10-2-4-12-31(26)47-35-15-5-6-20-43(35)40-36-32(13-7-14-33(36)46(30)38(27)37(40)39(28)47)44-22-24(23-45(40)44)29-16-17-34-41-18-8-19-42(29)34/h2*3-23H,1-2H3;1-23H/q3*+2.

What are the key properties of 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene?

3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene has a molecular weight of 1861.13 g/mol, XLogP of 21.63, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-pyrrolo[1,2-a]pyrimidin-6-yl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene is sourced from PubChem (CID 157253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).