disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate

C124H66In2N16Na2O8S2 — CID 58400772

About disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate

disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate (PubChem CID 58400772) has the molecular formula C124H66In2N16Na2O8S2 and a molecular weight of 2247.75 g/mol. Its IUPAC name is disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate
• PubChem CID: 58400772
• Molecular Formula: C124H66In2N16Na2O8S2
• Molecular Weight: 2247.75 g/mol
• Exact Mass: 2246.26
• IUPAC Name: disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate
• SMILES: O=S(=O)([O-])O[In]1n2c3c4cc5ccccc5c(-c5ccccc5)c4c2/N=C2\N=C(/N=c4/c5cc6ccccc6c(-c6ccccc6)c5/c(n41)=N/C1=N/C(=N\3)c3c1cc1ccccc1c3-c1ccccc1)c1cc(-c3ccc4c(c3)C3=N/C4=N\c4c5c(-c6ccccc6)c6ccccc6cc5c5n4[In](OS(=O)(=O)[O-])n4/c(c6cc7ccccc7c(-c7ccccc7)c6/c4=N/C4=N/C(=N\5)c5c4cc4ccccc4c5-c4ccccc4)=N\3)ccc12.[Na+].[Na+]
• InChI: InChI=1S/C124H66N16.2In.2Na.2H2O4S/c1-7-31-67(32-8-1)97-81-49-25-19-43-75(81)61-91-103(97)121-131-113(91)127-111-89-59-73(55-57-87(89)109(125-111)129-119-105-93(63-77-45-21-27-51-83(77)99(105)69-35-11-3-12-36-69)115(133-119)137-123-107-95(117(135-121)139-123)65-79-47-23-29-53-85(79)101(107)71-39-15-5-16-40-71)74-56-58-88-90(60-74)112-126-110(88)130-120-106-94(64-78-46-22-28-52-84(78)100(106)70-37-13-4-14-38-70)116(134-120)138-124-108-96(66-80-48-24-30-54-86(80)102(108)72-41-17-6-18-42-72)118(140-124)136-122-104-92(114(128-112)132-122)62-76-44-20-26-50-82(76)98(104)68-33-9-2-10-34-68;;;;;2*1-5(2,3)4/h1-66H;;;;;2*(H2,1,2,3,4)/q-4;2*+3;2*+1;;/p-4
• InChIKey: KGUTVLHARBHUIV-UHFFFAOYSA-J
• XLogP: 17.70
• TPSA: 300.90 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.75
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate?

The IUPAC name of disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate (CID 58400772) is disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate.

What is the SMILES notation for disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate?

The canonical SMILES for disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate is O=S(=O)([O-])O[In]1n2c3c4cc5ccccc5c(-c5ccccc5)c4c2/N=C2\N=C(/N=c4/c5cc6ccccc6c(-c6ccccc6)c5/c(n41)=N/C1=N/C(=N\3)c3c1cc1ccccc1c3-c1ccccc1)c1cc(-c3ccc4c(c3)C3=N/C4=N\c4c5c(-c6ccccc6)c6ccccc6cc5c5n4[In](OS(=O)(=O)[O-])n4/c(c6cc7ccccc7c(-c7ccccc7)c6/c4=N/C4=N/C(=N\5)c5c4cc4ccccc4c5-c4ccccc4)=N\3)ccc12.[Na+].[Na+].

What is the InChIKey of disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate?

The InChIKey is KGUTVLHARBHUIV-UHFFFAOYSA-J. The full InChI is InChI=1S/C124H66N16.2In.2Na.2H2O4S/c1-7-31-67(32-8-1)97-81-49-25-19-43-75(81)61-91-103(97)121-131-113(91)127-111-89-59-73(55-57-87(89)109(125-111)129-119-105-93(63-77-45-21-27-51-83(77)99(105)69-35-11-3-12-36-69)115(133-119)137-123-107-95(117(135-121)139-123)65-79-47-23-29-53-85(79)101(107)71-39-15-5-16-40-71)74-56-58-88-90(60-74)112-126-110(88)130-120-106-94(64-78-46-22-28-52-84(78)100(106)70-37-13-4-14-38-70)116(134-120)138-124-108-96(66-80-48-24-30-54-86(80)102(108)72-41-17-6-18-42-72)118(140-124)136-122-104-92(114(128-112)132-122)62-76-44-20-26-50-82(76)98(104)68-33-9-2-10-34-68;;;;;2*1-5(2,3)4/h1-66H;;;;;2*(H2,1,2,3,4)/q-4;2*+3;2*+1;;/p-4.

What are the key properties of disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate?

disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate has a molecular weight of 2247.75 g/mol, XLogP of 17.70, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3,16,29-triphenyl-43-(3,16,29-triphenyl-50-sulfonatooxy-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-43-yl)-13,26,39,48,49,51,52,53-octaza-50-indatridecacyclo[25.21.3.114,25.140,47.02,11.04,9.012,49.015,24.017,22.028,37.030,35.038,51.041,46]tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(53),26,28,30,32,34,36,38,40(52),41(46),42,44,47-pentacosaen-50-yl] sulfate is sourced from PubChem (CID 58400772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).