carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C29H33ClN4OPPd+ — CID 138965339

IUPACcarbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCN1C=CN(CCO[PH+]2N(C)c3ccc4ccccc4c3-c3c(ccc4ccccc34)N2C)C1.Cl[Pd+].[CH3-]
InChIInChI=1S/C28H29N4OP.CH3.ClH.Pd/c1-29-16-17-32(20-29)18-19-33-34-30(2)25-14-12-21-8-4-6-10-23(21)27(25)28-24-11-7-5-9-22(24)13-15-26(28)31(34)3;;;/h4-17H,18-20H2,1-3H3;1H3;1H;/q;-1;;+2
InChIKeyAJHZQNDQGMWCEQ-UHFFFAOYSA-N
MW626.46 g/mol
LogP7.34
Rot. Bonds4

About carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 138965339) has the molecular formula C29H33ClN4OPPd+ and a molecular weight of 626.46 g/mol. Its IUPAC name is carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Namecarbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID138965339
Molecular FormulaC29H33ClN4OPPd+
Molecular Weight626.46 g/mol
Exact Mass625.11
IUPAC Namecarbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCN1C=CN(CCO[PH+]2N(C)c3ccc4ccccc4c3-c3c(ccc4ccccc34)N2C)C1.Cl[Pd+].[CH3-]
InChIInChI=1S/C28H29N4OP.CH3.ClH.Pd/c1-29-16-17-32(20-29)18-19-33-34-30(2)25-14-12-21-8-4-6-10-23(21)27(25)28-24-11-7-5-9-22(24)13-15-26(28)31(34)3;;;/h4-17H,18-20H2,1-3H3;1H3;1H;/q;-1;;+2
InChIKeyAJHZQNDQGMWCEQ-UHFFFAOYSA-N
XLogP7.34
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.46
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

13-chloro-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113073
13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113069
1-(anthracen-9-ylmethyl)-3-methyl-2H-imidazole
CID 71391540
1,3-bis[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-2H-benzimidazole
CID 18736755
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 58185016
4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile
CID 84624570
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
diiodorhodium(1+);1-methyl-3-[1-[2-(3-methyl-2H-benzimidazol-1-yl)naphthalen-1-yl]naphthalen-2-yl]-2H-benzimidazole;acetate
CID 18293359
3-(3-methyl-2H-imidazol-1-yl)propan-1-amine
CID 91409867
chlorogold;[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 134946313
13-methyl-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 100921438
12,12,14,14-tetramethyl-13-oxa-12,14-disilapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 15784606

Frequently Asked Questions

What is the IUPAC name of carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 138965339) is carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CN1C=CN(CCO[PH+]2N(C)c3ccc4ccccc4c3-c3c(ccc4ccccc34)N2C)C1.Cl[Pd+].[CH3-].
What is the InChIKey of carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is AJHZQNDQGMWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N4OP.CH3.ClH.Pd/c1-29-16-17-32(20-29)18-19-33-34-30(2)25-14-12-21-8-4-6-10-23(21)27(25)28-24-11-7-5-9-22(24)13-15-26(28)31(34)3;;;/h4-17H,18-20H2,1-3H3;1H3;1H;/q;-1;;+2.
What are the key properties of carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 626.46 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloropalladium(1+);12,14-dimethyl-13-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 138965339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).