6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene

About 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene

6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene (PubChem CID 135476656) has the molecular formula C64H82N8O4 and a molecular weight of 1027.41 g/mol. Its IUPAC name is 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene.

Molecular Properties

Compound Name	6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene
PubChem CID	135476656
Molecular Formula	C64H82N8O4
Molecular Weight	1027.41 g/mol
Exact Mass	1026.65
IUPAC Name	6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene
SMILES	CCCCCCCCOc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCCCCCCC)cc41)-c1ccc(OCCCCCCCC)cc1-3)c1ccc(OCCCCCCCC)cc21
InChI	InChI=1S/C64H82N8O4/c1-5-9-13-17-21-25-37-73-45-29-33-49-53(41-45)61-65-57(49)70-62-55-43-47(75-39-27-23-19-15-11-7-3)31-35-51(55)59(67-62)72-64-56-44-48(76-40-28-24-20-16-12-8-4)32-36-52(56)60(68-64)71-63-54-42-46(30-34-50(54)58(66-63)69-61)74-38-26-22-18-14-10-6-2/h29-36,41-44H,5-28,37-40H2,1-4H3,(H2,65,66,67,68,69,70,71,72)
InChIKey	WYFXTXWQCVMNQB-UHFFFAOYSA-N
XLogP	17.83
TPSA	145.84 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	32
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.41
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene?

The IUPAC name of 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene (CID 135476656) is 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene.

What is the SMILES notation for 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene?

The canonical SMILES for 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene is CCCCCCCCOc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCCCCCCC)cc41)-c1ccc(OCCCCCCCC)cc1-3)c1ccc(OCCCCCCCC)cc21.

What is the InChIKey of 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene?

The InChIKey is WYFXTXWQCVMNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8O4/c1-5-9-13-17-21-25-37-73-45-29-33-49-53(41-45)61-65-57(49)70-62-55-43-47(75-39-27-23-19-15-11-7-3)31-35-51(55)59(67-62)72-64-56-44-48(76-40-28-24-20-16-12-8-4)32-36-52(56)60(68-64)71-63-54-42-46(30-34-50(54)58(66-63)69-61)74-38-26-22-18-14-10-6-2/h29-36,41-44H,5-28,37-40H2,1-4H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene?

6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene has a molecular weight of 1027.41 g/mol, XLogP of 17.83, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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(36),32,34-nonadecaene is sourced from PubChem (CID 135476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).