1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid

C48H39N11O2 — CID 70884496

About 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid

1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid (PubChem CID 70884496) has the molecular formula C48H39N11O2 and a molecular weight of 801.91 g/mol. Its IUPAC name is 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid.

Molecular Properties

• Compound Name: 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid
• PubChem CID: 70884496
• Molecular Formula: C48H39N11O2
• Molecular Weight: 801.91 g/mol
• Exact Mass: 801.33
• IUPAC Name: 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid
• SMILES: O=C(O)c1cc2nc(c1)CN1Cc3ccc4c(n3)c3nc(ccc3c3nc5c(nc43)CCCC5)CN(C2)Cc2ccc3c(n2)c2nc(ccc2c2nc4c(nc32)CCCC4)C1
• InChI: InChI=1S/C48H39N11O2/c60-48(61)25-17-30-23-58-19-26-9-13-32-40(50-26)41-33(45-44(32)54-36-5-1-2-6-37(36)55-45)14-10-27(51-41)20-59(24-31(18-25)49-30)22-29-12-16-35-43(53-29)42-34(15-11-28(21-58)52-42)46-47(35)57-39-8-4-3-7-38(39)56-46/h9-18H,1-8,19-24H2,(H,60,61)
• InChIKey: ZLRRBYBPKOCMKI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 159.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.91
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid?

The IUPAC name of 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid (CID 70884496) is 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid.

What is the SMILES notation for 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid?

The canonical SMILES for 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid is O=C(O)c1cc2nc(c1)CN1Cc3ccc4c(n3)c3nc(ccc3c3nc5c(nc43)CCCC5)CN(C2)Cc2ccc3c(n2)c2nc(ccc2c2nc4c(nc32)CCCC4)C1.

What is the InChIKey of 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid?

The InChIKey is ZLRRBYBPKOCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N11O2/c60-48(61)25-17-30-23-58-19-26-9-13-32-40(50-26)41-33(45-44(32)54-36-5-1-2-6-37(36)55-45)14-10-27(51-41)20-59(24-31(18-25)49-30)22-29-12-16-35-43(53-29)42-34(15-11-28(21-58)52-42)46-47(35)57-39-8-4-3-7-38(39)56-46/h9-18H,1-8,19-24H2,(H,60,61).

What are the key properties of 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid?

1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid has a molecular weight of 801.91 g/mol, XLogP of 7.65, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8,15,22,29,36,50,51,54,55,58-undecazatridecacyclo[20.20.7.43,20.424,41.144,48.07,16.09,14.028,37.030,35.06,57.017,56.027,53.038,52]octapentaconta-3(58),4,6(57),7,9(14),15,17(56),18,20(55),24(54),25,27(53),28,30(35),36,38(52),39,41(51),44,46,48(50)-henicosaene-46-carboxylic acid is sourced from PubChem (CID 70884496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).