48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione

C54H45N5O4+2 — CID 44578300

About 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione

48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione (PubChem CID 44578300) has the molecular formula C54H45N5O4+2 and a molecular weight of 827.99 g/mol. Its IUPAC name is 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione.

Molecular Properties

• Compound Name: 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione
• PubChem CID: 44578300
• Molecular Formula: C54H45N5O4+2
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.35
• IUPAC Name: 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1cc(OC)c(cc1OC)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C3=O
• InChI: InChI=1S/C54H45N5O4/c1-4-59-45-23-21-39-25-43(45)44-26-40(22-24-46(44)59)54(61)38-19-15-36(16-20-38)30-56-34-58(50-12-8-6-10-48(50)56)32-42-27-51(62-2)41(28-52(42)63-3)31-57-33-55(47-9-5-7-11-49(47)57)29-35-13-17-37(18-14-35)53(39)60/h5-28,33-34H,4,29-32H2,1-3H3/q+2
• InChIKey: SKTFIRXPICQALG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 75.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione?

The IUPAC name of 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione (CID 44578300) is 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione.

What is the SMILES notation for 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione?

The canonical SMILES for 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1cc(OC)c(cc1OC)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C3=O.

What is the InChIKey of 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione?

The InChIKey is SKTFIRXPICQALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N5O4/c1-4-59-45-23-21-39-25-43(45)44-26-40(22-24-46(44)59)54(61)38-19-15-36(16-20-38)30-56-34-58(50-12-8-6-10-48(50)56)32-42-27-51(62-2)41(28-52(42)63-3)31-57-33-55(47-9-5-7-11-49(47)57)29-35-13-17-37(18-14-35)53(39)60/h5-28,33-34H,4,29-32H2,1-3H3/q+2.

What are the key properties of 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione?

48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione has a molecular weight of 827.99 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 48-ethyl-13,53-dimethoxy-10,17,48-triaza-3,24-diazoniaundecacyclo[40.2.2.212,15.226,29.13,10.117,24.131,35.134,37.136,40.04,9.018,23]pentapentaconta-1(44),3(55),4,6,8,12(54),13,15(53),18,20,22,24(52),26,28,31(49),32,34,36,38,40(47),42,45,50-tricosaene-30,41-dione is sourced from PubChem (CID 44578300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).