bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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

C50H42F6HfN8O4-2 — CID 6284168

IUPACbis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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
SMILESCCC(CC)C(=O)/C=C(\O)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(F)(F)F.[Hf].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C9H13F3O2.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;2*1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h1-16H;2*5-6,14H,3-4H2,1-2H3;/q-2;;;/b;2*8-5-;
InChIKeyFWLHTUNZZWFHRV-MVTCFDMYSA-N
MW1111.42 g/mol
LogP12.12
Rot. Bonds8

About bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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

bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 (PubChem CID 6284168) has the molecular formula C50H42F6HfN8O4-2 and a molecular weight of 1111.42 g/mol. Its IUPAC name is bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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.

Molecular Properties

Compound Namebis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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
PubChem CID6284168
Molecular FormulaC50H42F6HfN8O4-2
Molecular Weight1111.42 g/mol
Exact Mass1112.27
IUPAC Namebis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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
SMILESCCC(CC)C(=O)/C=C(\O)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(F)(F)F.[Hf].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C9H13F3O2.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;2*1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h1-16H;2*5-6,14H,3-4H2,1-2H3;/q-2;;;/b;2*8-5-;
InChIKeyFWLHTUNZZWFHRV-MVTCFDMYSA-N
XLogP12.12
TPSA180.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.42
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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?
The IUPAC name of bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 (CID 6284168) is bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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.
What is the SMILES notation for bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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?
The canonical SMILES for bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 is CCC(CC)C(=O)/C=C(\O)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(F)(F)F.[Hf].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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?
The InChIKey is FWLHTUNZZWFHRV-MVTCFDMYSA-N. The full InChI is InChI=1S/C32H16N8.2C9H13F3O2.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;2*1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h1-16H;2*5-6,14H,3-4H2,1-2H3;/q-2;;;/b;2*8-5-;.
What are the key properties of bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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?
bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 has a molecular weight of 1111.42 g/mol, XLogP of 12.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);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 is sourced from PubChem (CID 6284168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).