31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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

C125H78N20+6 — CID 157057968

About 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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

31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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 (PubChem CID 157057968) has the molecular formula C125H78N20+6 and a molecular weight of 1860.14 g/mol. Its IUPAC name is 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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.

Molecular Properties

• Compound Name: 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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
• PubChem CID: 157057968
• Molecular Formula: C125H78N20+6
• Molecular Weight: 1860.14 g/mol
• Exact Mass: 1858.67
• IUPAC Name: 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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
• SMILES: Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2c3ccccc3c3ccc[n+]1c32.Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1cccc3c1C21c2c4c(cc5c6ccccc6n(c25)-c2cccc[n+]21)c1ccccc1n4-3.c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)-n2cc(-c3cc4ccccn4c3)c[n+]21
• InChI: InChI=1S/2C42H27N7.C41H24N6/c1-24-37(32-19-20-36-43-21-9-22-44(32)36)25(2)49-42-38-33(46-30-13-5-3-10-26(30)28-17-18-35(48(24)49)39(42)40(28)46)15-7-16-34(38)47-31-14-6-4-11-27(31)29-12-8-23-45(42)41(29)47;1-24-37(32-18-19-35-43-20-10-21-44(32)35)25(2)49-42-38-33(15-9-16-34(38)48(24)49)46-30-13-5-3-11-26(30)28-23-29-27-12-4-6-14-31(27)47(41(29)39(42)40(28)46)36-17-7-8-22-45(36)42;1-3-12-32-28(10-1)30-15-17-34-37-39(30)46(32)35-18-16-31-29-11-2-4-13-33(29)47-36-14-6-8-20-43(36)41(37,38(35)40(31)47)45-24-26(23-44(34)45)25-21-27-9-5-7-19-42(27)22-25/h2*3-23H,1-2H3;1-24H/q3*+2
• InChIKey: AEICKABWLIIQDD-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 106.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.14
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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?

The IUPAC name of 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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 (CID 157057968) is 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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.

What is the SMILES notation for 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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?

The canonical SMILES for 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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 is Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2c3ccccc3c3ccc[n+]1c32.Cc1c(-c2ccc3ncccn23)c(C)[n+]2n1-c1cccc3c1C21c2c4c(cc5c6ccccc6n(c25)-c2cccc[n+]21)c1ccccc1n4-3.c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)-n2cc(-c3cc4ccccn4c3)c[n+]21.

What is the InChIKey of 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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?

The InChIKey is AEICKABWLIIQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H27N7.C41H24N6/c1-24-37(32-19-20-36-43-21-9-22-44(32)36)25(2)49-42-38-33(46-30-13-5-3-10-26(30)28-17-18-35(48(24)49)39(42)40(28)46)15-7-16-34(38)47-31-14-6-4-11-27(31)29-12-8-23-45(42)41(29)47;1-24-37(32-18-19-35-43-20-10-21-44(32)35)25(2)49-42-38-33(15-9-16-34(38)48(24)49)46-30-13-5-3-11-26(30)28-23-29-27-12-4-6-14-31(27)47(41(29)39(42)40(28)46)36-17-7-8-22-45(36)42;1-3-12-32-28(10-1)30-15-17-34-37-39(30)46(32)35-18-16-31-29-11-2-4-13-33(29)47-36-14-6-8-20-43(36)41(37,38(35)40(31)47)45-24-26(23-44(34)45)25-21-27-9-5-7-19-42(27)22-25/h2*3-23H,1-2H3;1-24H/q3*+2.

What are the key properties of 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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?

31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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 has a molecular weight of 1860.14 g/mol, XLogP of 22.24, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-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;32-indolizin-2-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 is sourced from PubChem (CID 157057968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).