7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone

C48H42N16O4 — CID 137249910

About 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone

7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone (PubChem CID 137249910) has the molecular formula C48H42N16O4 and a molecular weight of 906.97 g/mol. Its IUPAC name is 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone.

Molecular Properties

• Compound Name: 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone
• PubChem CID: 137249910
• Molecular Formula: C48H42N16O4
• Molecular Weight: 906.97 g/mol
• Exact Mass: 906.36
• IUPAC Name: 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone
• SMILES: CCn1c(=O)n(C)c2cc3c(cc21)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)n(C)c(=O)n5CC)-c1cc4c(cc1-3)n(CC)c(=O)n4C)c1cc3c(cc21)n(C)c(=O)n3CC
• InChI: InChI=1S/C48H42N16O4/c1-9-61-33-17-25-21(13-29(33)57(5)45(61)65)37-49-38-23-15-31-35(63(11-3)47(67)59(31)7)19-27(23)43(53-38)56-44-28-20-36-32(60(8)48(68)64(36)12-4)16-24(28)40(54-44)50-39-22-14-30-34(62(10-2)46(66)58(30)6)18-26(22)42(52-39)55-41(25)51-37/h13-20H,9-12H2,1-8H3,(H2,49,50,51,52,53,54,55,56)
• InChIKey: YLNAYGFGHWUGPV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 216.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone?

The IUPAC name of 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone (CID 137249910) is 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone.

What is the SMILES notation for 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone?

The canonical SMILES for 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone is CCn1c(=O)n(C)c2cc3c(cc21)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)n(C)c(=O)n5CC)-c1cc4c(cc1-3)n(CC)c(=O)n4C)c1cc3c(cc21)n(C)c(=O)n3CC.

What is the InChIKey of 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone?

The InChIKey is YLNAYGFGHWUGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N16O4/c1-9-61-33-17-25-21(13-29(33)57(5)45(61)65)37-49-38-23-15-31-35(63(11-3)47(67)59(31)7)19-27(23)43(53-38)56-44-28-20-36-32(60(8)48(68)64(36)12-4)16-24(28)40(54-44)50-39-22-14-30-34(62(10-2)46(66)58(30)6)18-26(22)42(52-39)55-41(25)51-37/h13-20H,9-12H2,1-8H3,(H2,49,50,51,52,53,54,55,56).

What are the key properties of 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone?

7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone has a molecular weight of 906.97 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[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-8,20,32,44-tetrone is sourced from PubChem (CID 137249910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).