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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))

C184H176N24O3S4V3 — CID 159394042

About 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))

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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)) (PubChem CID 159394042) has the molecular formula C184H176N24O3S4V3 and a molecular weight of 3052.70 g/mol. Its IUPAC name is 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)).

Molecular Properties

• Compound Name: 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))
• PubChem CID: 159394042
• Molecular Formula: C184H176N24O3S4V3
• Molecular Weight: 3052.70 g/mol
• Exact Mass: 3050.16
• IUPAC Name: 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CCCCCSC.CCCCCSC.CCCCCSC.CCCCCSC.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/3C48H24N8.4C6H14S.8C2H6.3O.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;4*1-3-4-5-6-7-2;8*1-2;;;;;;/h3*1-24H;4*3-6H2,1-2H3;8*1-2H3;;;;;;/q3*-2;;;;;;;;;;;;;;;;3*+2
• InChIKey: CSYTUXBXJXVWNS-UHFFFAOYSA-N
• XLogP: 50.22
• TPSA: 367.83 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3052.70
LogP ≤ 5	50.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))?

The IUPAC name of 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)) (CID 159394042) is 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)).

What is the SMILES notation for 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))?

The canonical SMILES for 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)) is CC.CC.CC.CC.CC.CC.CC.CC.CCCCCSC.CCCCCSC.CCCCCSC.CCCCCSC.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 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))?

The InChIKey is CSYTUXBXJXVWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H24N8.4C6H14S.8C2H6.3O.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;4*1-3-4-5-6-7-2;8*1-2;;;;;;/h3*1-24H;4*3-6H2,1-2H3;8*1-2H3;;;;;;/q3*-2;;;;;;;;;;;;;;;;3*+2.

What are the key properties of 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+))?

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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)) has a molecular weight of 3052.70 g/mol, XLogP of 50.22, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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);tetrakis(1-methylsulfanylpentane);tris(oxovanadium(2+)) is sourced from PubChem (CID 159394042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).