4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

C42H24N8O8S2Ti — CID 154804552

About 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)

4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) (PubChem CID 154804552) has the molecular formula C42H24N8O8S2Ti and a molecular weight of 880.70 g/mol. Its IUPAC name is 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+).

Molecular Properties

• Compound Name: 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)
• PubChem CID: 154804552
• Molecular Formula: C42H24N8O8S2Ti
• Molecular Weight: 880.70 g/mol
• Exact Mass: 880.06
• IUPAC Name: 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)
• SMILES: O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1.[Ti+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C10H8O8S2.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-16H;1-4,11-12H,(H,13,14,15)(H,16,17,18);/q-2;;+2
• InChIKey: AKLCHULSQXKQCZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 254.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)?

The IUPAC name of 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) (CID 154804552) is 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+).

What is the SMILES notation for 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)?

The canonical SMILES for 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) is O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1.[Ti+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)?

The InChIKey is AKLCHULSQXKQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.C10H8O8S2.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-16H;1-4,11-12H,(H,13,14,15)(H,16,17,18);/q-2;;+2.

What are the key properties of 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)?

4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) has a molecular weight of 880.70 g/mol, XLogP of 6.87, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxynaphthalene-2,7-disulfonic acid;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+) is sourced from PubChem (CID 154804552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).