2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

C29H15N11 — CID 163557501

About 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 163557501) has the molecular formula C29H15N11 and a molecular weight of 517.52 g/mol. Its IUPAC name is 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
• PubChem CID: 163557501
• Molecular Formula: C29H15N11
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
• SMILES: c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccnc41)-c1ncccc1-3)c1cccnc21
• InChI: InChI=1S/C29H15N11/c1-2-7-15-14(6-1)22-33-23(15)36-27-19-16(8-3-11-30-19)25(37-27)35-26-18-10-5-13-32-21(18)29(39-26)40-28-20-17(9-4-12-31-20)24(34-22)38-28/h1-13H,(H2,33,34,35,36,37,38,39,40)
• InChIKey: XVMWUECLTMFQLY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 147.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (CID 163557501) is 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccnc41)-c1ncccc1-3)c1cccnc21.

What is the InChIKey of 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The InChIKey is XVMWUECLTMFQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N11/c1-2-7-15-14(6-1)22-33-23(15)36-27-19-16(8-3-11-30-19)25(37-27)35-26-18-10-5-13-32-21(18)29(39-26)40-28-20-17(9-4-12-31-20)24(34-22)38-28/h1-13H,(H2,33,34,35,36,37,38,39,40).

What are the key properties of 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 517.52 g/mol, XLogP of 5.05, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,11,17,20,23,29,37,38,39,40-undecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 163557501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).