ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane

C33H52AlFI2N9O3P — CID 172573337

IUPACethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane
SMILESCC.CCO/C(N)=C1\C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2OC(C)CN(C)C\C1=N/C(C)CN1CCOCC1.C[Al](F)I
InChIInChI=1S/C30H43IN9O3P.C2H6.CH3.Al.FH.HI/c1-7-42-29(32)22-8-9-24-23-14-25(33-15-27(23)40(36-24)44-31)28-21(4)35-38(6)30(28)43-20(3)17-37(5)18-26(22)34-19(2)16-39-10-12-41-13-11-39;1-2;;;;/h8-9,14-15,19-20,44H,7,10-13,16-18,32H2,1-6H3;1-2H3;1H3;;2*1H/q;;;+2;;/p-2/b9-8-,29-22+,34-26+;;;;;
InChIKeyJTZAJXGGJRIFFE-NPMHXJICSA-L
MW953.60 g/mol
LogP6.56
Rot. Bonds6

About ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane

ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane (PubChem CID 172573337) has the molecular formula C33H52AlFI2N9O3P and a molecular weight of 953.60 g/mol. Its IUPAC name is ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane.

Molecular Properties

Compound Nameethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane
PubChem CID172573337
Molecular FormulaC33H52AlFI2N9O3P
Molecular Weight953.60 g/mol
Exact Mass953.18
IUPAC Nameethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane
SMILESCC.CCO/C(N)=C1\C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2OC(C)CN(C)C\C1=N/C(C)CN1CCOCC1.C[Al](F)I
InChIInChI=1S/C30H43IN9O3P.C2H6.CH3.Al.FH.HI/c1-7-42-29(32)22-8-9-24-23-14-25(33-15-27(23)40(36-24)44-31)28-21(4)35-38(6)30(28)43-20(3)17-37(5)18-26(22)34-19(2)16-39-10-12-41-13-11-39;1-2;;;;/h8-9,14-15,19-20,44H,7,10-13,16-18,32H2,1-6H3;1-2H3;1H3;;2*1H/q;;;+2;;/p-2/b9-8-,29-22+,34-26+;;;;;
InChIKeyJTZAJXGGJRIFFE-NPMHXJICSA-L
XLogP6.56
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.60
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane with MolForge

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Related Compounds

ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-piperidin-1-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine
CID 172572773
2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile
CID 172573431
[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy thiohypofluorite
CID 172573408
2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile
CID 172573510
2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol
CID 172573913
(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine
CID 172573733
(2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol
CID 172574014
(9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one
CID 172573466
2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172572799
2-[(8S,17E)-3,5,8,15-tetramethyl-10-propan-2-yl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573709
(2S)-2-[(8S,17E)-15-ethoxy-3-(methoxymethyl)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-13-yl]propan-1-ol
CID 172573625
2-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
CID 172573563

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane?
The IUPAC name of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane (CID 172573337) is ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane.
What is the SMILES notation for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane?
The canonical SMILES for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane is CC.CCO/C(N)=C1\C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2OC(C)CN(C)C\C1=N/C(C)CN1CCOCC1.C[Al](F)I.
What is the InChIKey of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane?
The InChIKey is JTZAJXGGJRIFFE-NPMHXJICSA-L. The full InChI is InChI=1S/C30H43IN9O3P.C2H6.CH3.Al.FH.HI/c1-7-42-29(32)22-8-9-24-23-14-25(33-15-27(23)40(36-24)44-31)28-21(4)35-38(6)30(28)43-20(3)17-37(5)18-26(22)34-19(2)16-39-10-12-41-13-11-39;1-2;;;;/h8-9,14-15,19-20,44H,7,10-13,16-18,32H2,1-6H3;1-2H3;1H3;;2*1H/q;;;+2;;/p-2/b9-8-,29-22+,34-26+;;;;;.
What are the key properties of ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane?
ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane has a molecular weight of 953.60 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-ethoxy-[(14E)-18-iodophosphanyl-3,5,8,10-tetramethyl-12-(1-morpholin-4-ylpropan-2-ylimino)-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methanamine;fluoro-iodo-methylalumane is sourced from PubChem (CID 172573337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).