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

C31H33ClN4O4P2Pd+2 — CID 58665305

IUPACcarbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione
SMILESCC1n2c(=O)c3ccccc3c(=O)n2[C@H](C)[PH+]1c1ccccc1[PH+]1C(C)n2c(=O)c3ccccc3c(=O)n2[C@@H]1C.Cl[Pd+].[CH3-]
InChIInChI=1S/C30H28N4O4P2.CH3.ClH.Pd/c1-17-31-27(35)21-11-5-6-12-22(21)28(36)32(31)18(2)39(17)25-15-9-10-16-26(25)40-19(3)33-29(37)23-13-7-8-14-24(23)30(38)34(33)20(40)4;;;/h5-20H,1-4H3;1H3;1H;/q;-1;;+2/p+1/t17-,18?,19-,20?,39?,40?;;;/m0.../s1
InChIKeyYLAVCWZFQKPBJP-BYERXUIESA-O
MW729.45 g/mol
LogP4.96
Rot. Bonds2

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

carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione (PubChem CID 58665305) has the molecular formula C31H33ClN4O4P2Pd+2 and a molecular weight of 729.45 g/mol. Its IUPAC name is carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione.

Molecular Properties

Compound Namecarbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione
PubChem CID58665305
Molecular FormulaC31H33ClN4O4P2Pd+2
Molecular Weight729.45 g/mol
Exact Mass728.07
IUPAC Namecarbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione
SMILESCC1n2c(=O)c3ccccc3c(=O)n2[C@H](C)[PH+]1c1ccccc1[PH+]1C(C)n2c(=O)c3ccccc3c(=O)n2[C@@H]1C.Cl[Pd+].[CH3-]
InChIInChI=1S/C30H28N4O4P2.CH3.ClH.Pd/c1-17-31-27(35)21-11-5-6-12-22(21)28(36)32(31)18(2)39(17)25-15-9-10-16-26(25)40-19(3)33-29(37)23-13-7-8-14-24(23)30(38)34(33)20(40)4;;;/h5-20H,1-4H3;1H3;1H;/q;-1;;+2/p+1/t17-,18?,19-,20?,39?,40?;;;/m0.../s1
InChIKeyYLAVCWZFQKPBJP-BYERXUIESA-O
XLogP4.96
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.45
LogP ≤ 54.96
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 carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione?
The IUPAC name of carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione (CID 58665305) is carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione.
What is the SMILES notation for carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione?
The canonical SMILES for carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione is CC1n2c(=O)c3ccccc3c(=O)n2[C@H](C)[PH+]1c1ccccc1[PH+]1C(C)n2c(=O)c3ccccc3c(=O)n2[C@@H]1C.Cl[Pd+].[CH3-].
What is the InChIKey of carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione?
The InChIKey is YLAVCWZFQKPBJP-BYERXUIESA-O. The full InChI is InChI=1S/C30H28N4O4P2.CH3.ClH.Pd/c1-17-31-27(35)21-11-5-6-12-22(21)28(36)32(31)18(2)39(17)25-15-9-10-16-26(25)40-19(3)33-29(37)23-13-7-8-14-24(23)30(38)34(33)20(40)4;;;/h5-20H,1-4H3;1H3;1H;/q;-1;;+2/p+1/t17-,18?,19-,20?,39?,40?;;;/m0.../s1.
What are the key properties of carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione?
carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione has a molecular weight of 729.45 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloropalladium(1+);(3S)-2-[2-[(3S)-1,3-dimethyl-5,10-dioxo-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-dimethyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione is sourced from PubChem (CID 58665305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).