gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate

C60H66GaN6O12PS — CID 139143657

About gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate

gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate (PubChem CID 139143657) has the molecular formula C60H66GaN6O12PS and a molecular weight of 1195.98 g/mol. Its IUPAC name is gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate.

Molecular Properties

• Compound Name: gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate
• PubChem CID: 139143657
• Molecular Formula: C60H66GaN6O12PS
• Molecular Weight: 1195.98 g/mol
• Exact Mass: 1194.35
• IUPAC Name: gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate
• SMILES: COc1cc2c3cc1OCCCCOc1cccc(c1[O-])/C=N\N(C)P1(=S)N(C)/N=C/c4cccc(c4[O-])OCCCCOc4cc(c(cc4OC)Cc4cc(c(OC)cc4C3)OCCCCOc3cccc(c3[O-])/C=N/N1C)C2.[Ga+3]
• InChI: InChI=1S/C60H69N6O12PS.Ga/c1-64-61-37-40-16-13-19-49(58(40)67)73-22-7-10-25-76-55-34-46-28-44-32-53(71-5)57-36-48(44)30-45-33-54(72-6)56(35-47(45)29-43(46)31-52(55)70-4)77-26-11-8-23-74-50-20-14-17-41(59(50)68)38-62-65(2)79(64,80)66(3)63-39-42-18-15-21-51(60(42)69)75-24-9-12-27-78-57;/h13-21,31-39,67-69H,7-12,22-30H2,1-6H3;/q;+3/p-3/b61-37-,62-38+,63-39+
• InChIKey: JMWIQNVNZNZZQM-VEQYMQOZSA-K
• XLogP: 8.40
• TPSA: 199.05 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.98
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate?

The IUPAC name of gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate (CID 139143657) is gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate.

What is the SMILES notation for gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate?

The canonical SMILES for gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate is COc1cc2c3cc1OCCCCOc1cccc(c1[O-])/C=N\N(C)P1(=S)N(C)/N=C/c4cccc(c4[O-])OCCCCOc4cc(c(cc4OC)Cc4cc(c(OC)cc4C3)OCCCCOc3cccc(c3[O-])/C=N/N1C)C2.[Ga+3].

What is the InChIKey of gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate?

The InChIKey is JMWIQNVNZNZZQM-VEQYMQOZSA-K. The full InChI is InChI=1S/C60H69N6O12PS.Ga/c1-64-61-37-40-16-13-19-49(58(40)67)73-22-7-10-25-76-55-34-46-28-44-32-53(71-5)57-36-48(44)30-45-33-54(72-6)56(35-47(45)29-43(46)31-52(55)70-4)77-26-11-8-23-74-50-20-14-17-41(59(50)68)38-62-65(2)79(64,80)66(3)63-39-42-18-15-21-51(60(42)69)75-24-9-12-27-78-57;/h13-21,31-39,67-69H,7-12,22-30H2,1-6H3;/q;+3/p-3/b61-37-,62-38+,63-39+;.

What are the key properties of gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate?

gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate has a molecular weight of 1195.98 g/mol, XLogP of 8.40, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for gallium (22E,27E,58E)-2,9,41-trimethoxy-24,26,60-trimethyl-25-sulfanylidene-11,16,34,39,47,52-hexaoxa-23,24,26,27,59,60-hexaza-25λ5-phosphanonacyclo[23.21.14.37,40.16,10.117,21.129,33.153,57.04,45.043,63]heptahexaconta-1,3,6(67),7,9,17,19,21(66),22,27,29(65),30,32,40,42,45,53,55,57(61),58,62-henicosaene-61,65,66-triolate is sourced from PubChem (CID 139143657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).