33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

C39H22N8O10S3 — CID 12003376

About 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 12003376) has the molecular formula C39H22N8O10S3 and a molecular weight of 858.85 g/mol. Its IUPAC name is 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• PubChem CID: 12003376
• Molecular Formula: C39H22N8O10S3
• Molecular Weight: 858.85 g/mol
• Exact Mass: 858.06
• IUPAC Name: 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• SMILES: O=Cc1ccc(-c2ccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c3c2)c2ccc(S(=O)(=O)O)cc72)-c2ccc(S(=O)(=O)O)cc2-6)-c2ccc(S(=O)(=O)O)cc2-5)cc1
• InChI: InChI=1S/C39H22N8O10S3/c48-17-18-1-3-19(4-2-18)20-5-9-24-28(13-20)36-40-32(24)42-37-30-15-22(59(52,53)54)7-11-26(30)34(44-37)46-39-31-16-23(60(55,56)57)8-12-27(31)35(47-39)45-38-29-14-21(58(49,50)51)6-10-25(29)33(41-36)43-38/h1-17H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44,45,46,47)
• InChIKey: VFCBXFVHIXBDED-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 289.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.85
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The IUPAC name of 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (CID 12003376) is 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The canonical SMILES for 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is O=Cc1ccc(-c2ccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c3c2)c2ccc(S(=O)(=O)O)cc72)-c2ccc(S(=O)(=O)O)cc2-6)-c2ccc(S(=O)(=O)O)cc2-5)cc1.

What is the InChIKey of 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The InChIKey is VFCBXFVHIXBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8O10S3/c48-17-18-1-3-19(4-2-18)20-5-9-24-28(13-20)36-40-32(24)42-37-30-15-22(59(52,53)54)7-11-26(30)34(44-37)46-39-31-16-23(60(55,56)57)8-12-27(31)35(47-39)45-38-29-14-21(58(49,50)51)6-10-25(29)33(41-36)43-38/h1-17H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44,45,46,47).

What are the key properties of 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 858.85 g/mol, XLogP of 6.09, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-formylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 12003376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).