8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

C96H38N12O16 — CID 134915903

About 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone

8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (PubChem CID 134915903) has the molecular formula C96H38N12O16 and a molecular weight of 1615.43 g/mol. Its IUPAC name is 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

Molecular Properties

• Compound Name: 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• PubChem CID: 134915903
• Molecular Formula: C96H38N12O16
• Molecular Weight: 1615.43 g/mol
• Exact Mass: 1614.25
• IUPAC Name: 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
• SMILES: O=C1c2ccccc2C(=O)c2cc(N3C(=O)c4cc5c(cc4C3=O)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)C(=O)N(c3ccc6c(c3)C(=O)c3ccccc3C6=O)C7=O)-c3cc6c(cc3-5)C(=O)N(c3ccc5c(c3)C(=O)c3ccccc3C5=O)C6=O)c3cc5c(cc43)C(=O)N(c3ccc4c(c3)C(=O)c3ccccc3C4=O)C5=O)ccc21
• InChI: InChI=1S/C96H38N12O16/c109-73-41-9-1-5-13-45(41)77(113)53-25-37(17-21-49(53)73)105-89(117)65-29-57-58(30-66(65)90(105)118)82-97-81(57)101-83-59-31-67-69(93(121)106(91(67)119)38-18-22-50-54(26-38)78(114)46-14-6-2-10-42(46)74(50)110)33-61(59)85(98-83)103-87-63-35-71-72(96(124)108(95(71)123)40-20-24-52-56(28-40)80(116)48-16-8-4-12-44(48)76(52)112)36-64(63)88(100-87)104-86-62-34-70-68(32-60(62)84(99-86)102-82)92(120)107(94(70)122)39-19-23-51-55(27-39)79(115)47-15-7-3-11-43(47)75(51)111/h1-36H,(H2,97,98,99,100,101,102,103,104)
• InChIKey: FPKXXBPKZWIDLU-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 395.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.43
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The IUPAC name of 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone (CID 134915903) is 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone.

What is the SMILES notation for 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The canonical SMILES for 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is O=C1c2ccccc2C(=O)c2cc(N3C(=O)c4cc5c(cc4C3=O)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)C(=O)N(c3ccc6c(c3)C(=O)c3ccccc3C6=O)C7=O)-c3cc6c(cc3-5)C(=O)N(c3ccc5c(c3)C(=O)c3ccccc3C5=O)C6=O)c3cc5c(cc43)C(=O)N(c3ccc4c(c3)C(=O)c3ccccc3C4=O)C5=O)ccc21.

What is the InChIKey of 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

The InChIKey is FPKXXBPKZWIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H38N12O16/c109-73-41-9-1-5-13-45(41)77(113)53-25-37(17-21-49(53)73)105-89(117)65-29-57-58(30-66(65)90(105)118)82-97-81(57)101-83-59-31-67-69(93(121)106(91(67)119)38-18-22-50-54(26-38)78(114)46-14-6-2-10-42(46)74(50)110)33-61(59)85(98-83)103-87-63-35-71-72(96(124)108(95(71)123)40-20-24-52-56(28-40)80(116)48-16-8-4-12-44(48)76(52)112)36-64(63)88(100-87)104-86-62-34-70-68(32-60(62)84(99-86)102-82)92(120)107(94(70)122)39-19-23-51-55(27-39)79(115)47-15-7-3-11-43(47)75(51)111/h1-36H,(H2,97,98,99,100,101,102,103,104).

What are the key properties of 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone?

8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone has a molecular weight of 1615.43 g/mol, XLogP of 13.17, 4 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8,20,32,44-tetrakis(9,10-dioxoanthracen-2-yl)-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone is sourced from PubChem (CID 134915903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).