anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate

C237H230N24O14V3 — CID 158141509

About anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate

anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate (PubChem CID 158141509) has the molecular formula C237H230N24O14V3 and a molecular weight of 3791.43 g/mol. Its IUPAC name is anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate.

Molecular Properties

• Compound Name: anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate
• PubChem CID: 158141509
• Molecular Formula: C237H230N24O14V3
• Molecular Weight: 3791.43 g/mol
• Exact Mass: 3788.63
• IUPAC Name: anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate
• SMILES: CC.CCCCCCCCC.CCCCCCCCC.CCCCCCCCOC.CCCCCCCCOC.COCCc1ccccc1.COCCc1ccccc1.COCCc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1.O.O.O=[V+2].O=[V+2].O=[V+2].c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21
• InChI: InChI=1S/3C48H24N8.3C9H12O.2C9H20O.2C9H20.4C7H8O.C2H6.2H2O.3O.3V/c3*1-2-10-26-18-34-33(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;3*1-10-8-7-9-5-3-2-4-6-9;2*1-3-4-5-6-7-8-9-10-2;2*1-3-5-7-9-8-6-4-2;4*1-8-7-5-3-2-4-6-7;1-2;;;;;;;;/h3*1-24H;3*2-6H,7-8H2,1H3;2*3-9H2,1-2H3;2*3-9H2,1-2H3;4*2-6H,1H3;1-2H3;2*1H2;;;;;;/q3*-2;;;;;;;;;;;;;;;;;;3*+2
• InChIKey: PVVRXCUKNDGRHK-UHFFFAOYSA-N
• XLogP: 57.14
• TPSA: 513.90 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 278
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3791.43
LogP ≤ 5	57.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate?

The IUPAC name of anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate (CID 158141509) is anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate.

What is the SMILES notation for anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate?

The canonical SMILES for anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate is CC.CCCCCCCCC.CCCCCCCCC.CCCCCCCCOC.CCCCCCCCOC.COCCc1ccccc1.COCCc1ccccc1.COCCc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1.O.O.O=[V+2].O=[V+2].O=[V+2].c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.

What is the InChIKey of anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate?

The InChIKey is PVVRXCUKNDGRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H24N8.3C9H12O.2C9H20O.2C9H20.4C7H8O.C2H6.2H2O.3O.3V/c3*1-2-10-26-18-34-33(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;3*1-10-8-7-9-5-3-2-4-6-9;2*1-3-4-5-6-7-8-9-10-2;2*1-3-5-7-9-8-6-4-2;4*1-8-7-5-3-2-4-6-7;1-2;;;;;;;;/h3*1-24H;3*2-6H,7-8H2,1H3;2*3-9H2,1-2H3;2*3-9H2,1-2H3;4*2-6H,1H3;1-2H3;2*1H2;;;;;;/q3*-2;;;;;;;;;;;;;;;;;;3*+2.

What are the key properties of anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate?

anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate has a molecular weight of 3791.43 g/mol, XLogP of 57.14, 39 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate is sourced from PubChem (CID 158141509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).