chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium

C51H41ClN4O4P2Pd+2 — CID 59745501

IUPACchloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium
SMILESC[PH+](c1ccccc1[PH+]1[C@@H](c2ccccc2)n2c(=O)c3ccccc3c(=O)n2[C@@H]1c1ccccc1)[C@@H](c1ccccc1)n1c(=O)c2ccccc2c(=O)n1[CH-]c1ccccc1.Cl[Pd+]
InChIInChI=1S/C51H39N4O4P2.ClH.Pd/c1-60(49(36-22-8-3-9-23-36)53-46(57)40-29-15-14-28-39(40)45(56)52(53)34-35-20-6-2-7-21-35)43-32-18-19-33-44(43)61-50(37-24-10-4-11-25-37)54-47(58)41-30-16-17-31-42(41)48(59)55(54)51(61)38-26-12-5-13-27-38;;/h2-34,49-51H,1H3;1H;/q-1;;+2/p+1/t49-,50-,51-,60?;;/m0../s1
InChIKeyCHRGMHHVCNPBRF-OUVGBFMZSA-O
MW977.73 g/mol
LogP8.75
Rot. Bonds9

About chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium

chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium (PubChem CID 59745501) has the molecular formula C51H41ClN4O4P2Pd+2 and a molecular weight of 977.73 g/mol. Its IUPAC name is chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium.

Molecular Properties

Compound Namechloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium
PubChem CID59745501
Molecular FormulaC51H41ClN4O4P2Pd+2
Molecular Weight977.73 g/mol
Exact Mass976.13
IUPAC Namechloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium
SMILESC[PH+](c1ccccc1[PH+]1[C@@H](c2ccccc2)n2c(=O)c3ccccc3c(=O)n2[C@@H]1c1ccccc1)[C@@H](c1ccccc1)n1c(=O)c2ccccc2c(=O)n1[CH-]c1ccccc1.Cl[Pd+]
InChIInChI=1S/C51H39N4O4P2.ClH.Pd/c1-60(49(36-22-8-3-9-23-36)53-46(57)40-29-15-14-28-39(40)45(56)52(53)34-35-20-6-2-7-21-35)43-32-18-19-33-44(43)61-50(37-24-10-4-11-25-37)54-47(58)41-30-16-17-31-42(41)48(59)55(54)51(61)38-26-12-5-13-27-38;;/h2-34,49-51H,1H3;1H;/q-1;;+2/p+1/t49-,50-,51-,60?;;/m0../s1
InChIKeyCHRGMHHVCNPBRF-OUVGBFMZSA-O
XLogP8.75
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.73
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium?
The IUPAC name of chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium (CID 59745501) is chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium.
What is the SMILES notation for chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium?
The canonical SMILES for chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium is C[PH+](c1ccccc1[PH+]1[C@@H](c2ccccc2)n2c(=O)c3ccccc3c(=O)n2[C@@H]1c1ccccc1)[C@@H](c1ccccc1)n1c(=O)c2ccccc2c(=O)n1[CH-]c1ccccc1.Cl[Pd+].
What is the InChIKey of chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium?
The InChIKey is CHRGMHHVCNPBRF-OUVGBFMZSA-O. The full InChI is InChI=1S/C51H39N4O4P2.ClH.Pd/c1-60(49(36-22-8-3-9-23-36)53-46(57)40-29-15-14-28-39(40)45(56)52(53)34-35-20-6-2-7-21-35)43-32-18-19-33-44(43)61-50(37-24-10-4-11-25-37)54-47(58)41-30-16-17-31-42(41)48(59)55(54)51(61)38-26-12-5-13-27-38;;/h2-34,49-51H,1H3;1H;/q-1;;+2/p+1/t49-,50-,51-,60?;;/m0../s1.
What are the key properties of chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium?
chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium has a molecular weight of 977.73 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloropalladium(1+);[2-[(1S,3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-[(S)-[1,4-dioxo-3-(phenylmethyl)phthalazin-2-yl]-phenylmethyl]-methylphosphanium is sourced from PubChem (CID 59745501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).