[(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

C24H29FIN8O3PS — CID 172573408

IUPAC[(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
SMILESCCN1CCOc2c(c(C)nn2C)-c2cc3c(nn(PI)c3cn2)/C=C/c2c(OSF)nn(C(C)CO)c2C1
InChIInChI=1S/C24H29FIN8O3PS/c1-5-32-8-9-36-24-22(15(3)28-31(24)4)19-10-17-18(29-34(38-26)20(17)11-27-19)7-6-16-21(12-32)33(14(2)13-35)30-23(16)37-39-25/h6-7,10-11,14,35,38H,5,8-9,12-13H2,1-4H3/b7-6+
InChIKeyXNUDROBNFWLYII-VOTSOKGWSA-N
MW686.49 g/mol
LogP4.98
Rot. Bonds6

About [(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

[(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 (PubChem CID 172573408) has the molecular formula C24H29FIN8O3PS and a molecular weight of 686.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172573408
Molecular FormulaC24H29FIN8O3PS
Molecular Weight686.49 g/mol
Exact Mass686.08
IUPAC Name[(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
SMILESCCN1CCOc2c(c(C)nn2C)-c2cc3c(nn(PI)c3cn2)/C=C/c2c(OSF)nn(C(C)CO)c2C1
InChIInChI=1S/C24H29FIN8O3PS/c1-5-32-8-9-36-24-22(15(3)28-31(24)4)19-10-17-18(29-34(38-26)20(17)11-27-19)7-6-16-21(12-32)33(14(2)13-35)30-23(16)37-39-25/h6-7,10-11,14,35,38H,5,8-9,12-13H2,1-4H3/b7-6+
InChIKeyXNUDROBNFWLYII-VOTSOKGWSA-N
XLogP4.98
TPSA108.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN1CCOc2c(c(C)nn2C)-c2cc3c(nn(PI)c3cn2)/C=C/c2c(OSF)nn(C(C)CO)c2C1.
What is the InChIKey of [(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?
The InChIKey is XNUDROBNFWLYII-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H29FIN8O3PS/c1-5-32-8-9-36-24-22(15(3)28-31(24)4)19-10-17-18(29-34(38-26)20(17)11-27-19)7-6-16-21(12-32)33(14(2)13-35)30-23(16)37-39-25/h6-7,10-11,14,35,38H,5,8-9,12-13H2,1-4H3/b7-6+.
What are the key properties of [(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?
[(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 has a molecular weight of 686.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172573408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).