49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione

C51H40N6O2+2 — CID 44578298

About 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione

49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione (PubChem CID 44578298) has the molecular formula C51H40N6O2+2 and a molecular weight of 768.92 g/mol. Its IUPAC name is 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione.

Molecular Properties

• Compound Name: 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione
• PubChem CID: 44578298
• Molecular Formula: C51H40N6O2+2
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.32
• IUPAC Name: 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1cccc(n1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C3=O
• InChI: InChI=1S/C51H40N6O2/c1-2-57-44-24-22-38-26-42(44)43-27-39(23-25-45(43)57)51(59)37-20-16-35(17-21-37)29-54-33-56(49-13-6-4-11-47(49)54)31-41-9-7-8-40(52-41)30-55-32-53(46-10-3-5-12-48(46)55)28-34-14-18-36(19-15-34)50(38)58/h3-27,32-33H,2,28-31H2,1H3/q+2
• InChIKey: WOQMCTURAQFSJN-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 69.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione?

The IUPAC name of 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione (CID 44578298) is 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione.

What is the SMILES notation for 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione?

The canonical SMILES for 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1cccc(n1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C3=O.

What is the InChIKey of 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione?

The InChIKey is WOQMCTURAQFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N6O2/c1-2-57-44-24-22-38-26-42(44)43-27-39(23-25-45(43)57)51(59)37-20-16-35(17-21-37)29-54-33-56(49-13-6-4-11-47(49)54)31-41-9-7-8-40(52-41)30-55-32-53(46-10-3-5-12-48(46)55)28-34-14-18-36(19-15-34)50(38)58/h3-27,32-33H,2,28-31H2,1H3/q+2.

What are the key properties of 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione?

49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione has a molecular weight of 768.92 g/mol, XLogP of 8.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 49-ethyl-10,18,49,54-tetraza-3,25-diazoniaundecacyclo[41.2.2.227,30.13,10.112,16.118,25.132,36.135,38.137,41.04,9.019,24]pentapentaconta-1(45),3(55),4,6,8,12(54),13,15,19,21,23,25(53),27(52),28,30(51),32(50),33,35,37,39,41(48),43,46-tricosaene-31,42-dione is sourced from PubChem (CID 44578298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).