iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)

C48H86CuIN14P2 — CID 86573159

IUPACiodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)
SMILESCN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.CN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.[Cu]I.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C18H39N6P.C12H8N2.Cu.HI/c2*1-19-4-10-22(11-5-19)16-25(17-23-12-6-20(2)7-13-23)18-24-14-8-21(3)9-15-24;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*4-18H2,1-3H3;1-8H;;1H/q;;;+1;/p-1
InChIKeyFLHATYWKYZGOLM-UHFFFAOYSA-M
MW1111.71 g/mol
LogP3.83
Rot. Bonds12

About iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)

iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane) (PubChem CID 86573159) has the molecular formula C48H86CuIN14P2 and a molecular weight of 1111.71 g/mol. Its IUPAC name is iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane).

Molecular Properties

Compound Nameiodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)
PubChem CID86573159
Molecular FormulaC48H86CuIN14P2
Molecular Weight1111.71 g/mol
Exact Mass1110.50
IUPAC Nameiodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)
SMILESCN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.CN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.[Cu]I.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C18H39N6P.C12H8N2.Cu.HI/c2*1-19-4-10-22(11-5-19)16-25(17-23-12-6-20(2)7-13-23)18-24-14-8-21(3)9-15-24;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*4-18H2,1-3H3;1-8H;;1H/q;;;+1;/p-1
InChIKeyFLHATYWKYZGOLM-UHFFFAOYSA-M
XLogP3.83
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)?
The IUPAC name of iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane) (CID 86573159) is iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane).
What is the SMILES notation for iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)?
The canonical SMILES for iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane) is CN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.CN1CCN(CP(CN2CCN(C)CC2)CN2CCN(C)CC2)CC1.[Cu]I.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)?
The InChIKey is FLHATYWKYZGOLM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H39N6P.C12H8N2.Cu.HI/c2*1-19-4-10-22(11-5-19)16-25(17-23-12-6-20(2)7-13-23)18-24-14-8-21(3)9-15-24;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*4-18H2,1-3H3;1-8H;;1H/q;;;+1;/p-1.
What are the key properties of iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane)?
iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane) has a molecular weight of 1111.71 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for iodocopper;1,10-phenanthroline;bis(tris[(4-methylpiperazin-1-yl)methyl]phosphane) is sourced from PubChem (CID 86573159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).