(40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene

C48H26N8 — CID 135993866

About (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene

(40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene (PubChem CID 135993866) has the molecular formula C48H26N8 and a molecular weight of 714.79 g/mol. Its IUPAC name is (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene
• PubChem CID: 135993866
• Molecular Formula: C48H26N8
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.23
• IUPAC Name: (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene
• SMILES: c1ccc2cc3c(cc2c1)C1=N/C3=N\C2=NC(/N=C3\N=C(/N=c4/[nH]/c(c5cc6ccccc6cc45)=N\1)c1cc4ccccc4cc13)c1cc3ccccc3cc12
• InChI: InChI=1S/C48H26N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41H,(H,49,50,51,52,53,54,55,56)
• InChIKey: FLKOPCAWDAEBCX-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 102.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene?

The IUPAC name of (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene (CID 135993866) is (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene.

What is the SMILES notation for (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene?

The canonical SMILES for (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene is c1ccc2cc3c(cc2c1)C1=N/C3=N\C2=NC(/N=C3\N=C(/N=c4/[nH]/c(c5cc6ccccc6cc45)=N\1)c1cc4ccccc4cc13)c1cc3ccccc3cc12.

What is the InChIKey of (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene?

The InChIKey is FLKOPCAWDAEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41H,(H,49,50,51,52,53,54,55,56).

What are the key properties of (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene?

(40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene has a molecular weight of 714.79 g/mol, XLogP of 8.91, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 135993866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).