ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol

C27H38IN8O2P — CID 172573941

About ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol

ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol (PubChem CID 172573941) has the molecular formula C27H38IN8O2P and a molecular weight of 664.53 g/mol. Its IUPAC name is ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol.

Molecular Properties

• Compound Name: ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol
• PubChem CID: 172573941
• Molecular Formula: C27H38IN8O2P
• Molecular Weight: 664.53 g/mol
• Exact Mass: 664.19
• IUPAC Name: ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol
• SMILES: CC.Cc1nn(C)c2c1-c1cc3c(nn(PI)c3c(C)n1)/C=C/c1c(nn(CCO)c1C)CN(C)CC(C)O2
• InChI: InChI=1S/C25H32IN8O2P.C2H6/c1-14-12-31(5)13-22-18(17(4)33(29-22)9-10-35)7-8-20-19-11-21(23-15(2)28-32(6)25(23)36-14)27-16(3)24(19)34(30-20)37-26;1-2/h7-8,11,14,35,37H,9-10,12-13H2,1-6H3;1-2H3/b8-7+
• InChIKey: NJVICBNWAWAVGB-USRGLUTNSA-N
• XLogP: 5.15
• TPSA: 99.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol?

The IUPAC name of ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol (CID 172573941) is ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol.

What is the SMILES notation for ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol?

The canonical SMILES for ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol is CC.Cc1nn(C)c2c1-c1cc3c(nn(PI)c3c(C)n1)/C=C/c1c(nn(CCO)c1C)CN(C)CC(C)O2.

What is the InChIKey of ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol?

The InChIKey is NJVICBNWAWAVGB-USRGLUTNSA-N. The full InChI is InChI=1S/C25H32IN8O2P.C2H6/c1-14-12-31(5)13-22-18(17(4)33(29-22)9-10-35)7-8-20-19-11-21(23-15(2)28-32(6)25(23)36-14)27-16(3)24(19)34(30-20)37-26;1-2/h7-8,11,14,35,37H,9-10,12-13H2,1-6H3;1-2H3/b8-7+;.

What are the key properties of ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol?

ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol has a molecular weight of 664.53 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(17E)-21-iodophosphanyl-3,5,8,10,15,23-hexamethyl-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),3,12,15,17,19,22,25-nonaen-14-yl]ethanol is sourced from PubChem (CID 172573941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).