34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid

C42H28N8O9S3 — CID 135936832

About 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid

34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid (PubChem CID 135936832) has the molecular formula C42H28N8O9S3 and a molecular weight of 884.93 g/mol. Its IUPAC name is 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid
• PubChem CID: 135936832
• Molecular Formula: C42H28N8O9S3
• Molecular Weight: 884.93 g/mol
• Exact Mass: 884.11
• IUPAC Name: 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid
• SMILES: CCCCC#Cc1cccc2cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H28N8O9S3/c1-2-3-4-5-7-21-8-6-9-22-16-30-34(20-29(21)22)42-48-37-26-13-10-23(60(51,52)53)17-31(26)39(45-37)44-36-28-15-12-25(62(57,58)59)19-33(28)41(47-36)50-40-32-18-24(61(54,55)56)11-14-27(32)35(46-40)43-38(30)49-42/h6,8-20H,2-4H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,43,44,45,46,47,48,49,50)
• InChIKey: QDCAPYPDDULGKL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 272.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.93
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid?

The IUPAC name of 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid (CID 135936832) is 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid.

What is the SMILES notation for 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid?

The canonical SMILES for 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid is CCCCC#Cc1cccc2cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid?

The InChIKey is QDCAPYPDDULGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N8O9S3/c1-2-3-4-5-7-21-8-6-9-22-16-30-34(20-29(21)22)42-48-37-26-13-10-23(60(51,52)53)17-31(26)39(45-37)44-36-28-15-12-25(62(57,58)59)19-33(28)41(47-36)50-40-32-18-24(61(54,55)56)11-14-27(32)35(46-40)43-38(30)49-42/h6,8-20H,2-4H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,43,44,45,46,47,48,49,50).

What are the key properties of 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid?

34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid has a molecular weight of 884.93 g/mol, XLogP of 7.30, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 34-hex-1-ynyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonic acid is sourced from PubChem (CID 135936832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).