hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol

C38H18Cl4HfN8O2-2 — CID 21240937

About hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol

hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol (PubChem CID 21240937) has the molecular formula C38H18Cl4HfN8O2-2 and a molecular weight of 938.92 g/mol. Its IUPAC name is hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol.

Molecular Properties

• Compound Name: hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol
• PubChem CID: 21240937
• Molecular Formula: C38H18Cl4HfN8O2-2
• Molecular Weight: 938.92 g/mol
• Exact Mass: 937.98
• IUPAC Name: hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol
• SMILES: Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.[Hf].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C6H2Cl4O2.Hf/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;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-16H;11-12H;/q-2
• InChIKey: MNLXBEBDLIUCBR-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.92
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol?

The IUPAC name of hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol (CID 21240937) is hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol.

What is the SMILES notation for hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol?

The canonical SMILES for hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol is Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.[Hf].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol?

The InChIKey is MNLXBEBDLIUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.C6H2Cl4O2.Hf/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;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-16H;11-12H;/q-2;;.

What are the key properties of hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol?

hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol has a molecular weight of 938.92 g/mol, XLogP of 9.84, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hafnium;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;3,4,5,6-tetrachlorobenzene-1,2-diol is sourced from PubChem (CID 21240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).