bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone

C25H96Br2N4O5P68 — CID 123663672

IUPACbis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone
SMILESCOc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O.COc1c(-c2ccc(Br)cc2)nn(C)c1C(C)=O.PPP(P(P)P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.PPP(P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C13H13BrN2O2.C12H11BrN2O3.H37P35.H35P33/c1-8(17)12-13(18-3)11(15-16(12)2)9-4-6-10(14)7-5-9;1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h4-7H,1-3H3;3-6H,1-2H3,(H,16,17);19H,1-18H2;18H,1-17H2
InChIKeyQJNLCEJDMQNFGU-UHFFFAOYSA-N
MW2799.11 g/mol
LogP44.90
Rot. Bonds37

About bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone

bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone (PubChem CID 123663672) has the molecular formula C25H96Br2N4O5P68 and a molecular weight of 2799.11 g/mol. Its IUPAC name is bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Namebis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone
PubChem CID123663672
Molecular FormulaC25H96Br2N4O5P68
Molecular Weight2799.11 g/mol
Exact Mass2796.79
IUPAC Namebis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone
SMILESCOc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O.COc1c(-c2ccc(Br)cc2)nn(C)c1C(C)=O.PPP(P(P)P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.PPP(P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C13H13BrN2O2.C12H11BrN2O3.H37P35.H35P33/c1-8(17)12-13(18-3)11(15-16(12)2)9-4-6-10(14)7-5-9;1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h4-7H,1-3H3;3-6H,1-2H3,(H,16,17);19H,1-18H2;18H,1-17H2
InChIKeyQJNLCEJDMQNFGU-UHFFFAOYSA-N
XLogP44.90
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002799.11
LogP ≤ 544.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone with MolForge

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Related Compounds

4-Methoxy-1-methyl-3-(4-phenylphenyl)pyrazole-5-carboxylic acid
CID 58188444
Methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate
CID 58188556
3-(4-Bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 58188741
Methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate
CID 70243538
Methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate
CID 70244600
3-(4-Bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid
CID 86651932
Bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-phenylphenyl)pyrazole-5-carboxylic acid
CID 123364598
Bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;1-[3-(4-ethylphenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone;1-[5-(4-ethylphenyl)-4-methoxy-1-methylpyrazol-3-yl]ethanone
CID 123731213
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]phosphanyl]phosphane;1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone;1-[5-(4-bromophenyl)-4-methoxy-1-methylpyrazol-3-yl]ethanone
CID 123781044
Bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-pyridin-3-ylphenyl)pyrazole-5-carboxylic acid
CID 123941599
Bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphane;bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;1-(4-methoxy-1-methyl-3-phenylpyrazol-5-yl)ethanone;1-(4-methoxy-1-methyl-5-phenylpyrazol-3-yl)ethanone
CID 123961777
1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 161368375

Frequently Asked Questions

What is the IUPAC name of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone?
The IUPAC name of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone (CID 123663672) is bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone.
What is the SMILES notation for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone?
The canonical SMILES for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone is COc1c(-c2ccc(Br)cc2)nn(C)c1C(=O)O.COc1c(-c2ccc(Br)cc2)nn(C)c1C(C)=O.PPP(P(P)P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.PPP(P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone?
The InChIKey is QJNLCEJDMQNFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2.C12H11BrN2O3.H37P35.H35P33/c1-8(17)12-13(18-3)11(15-16(12)2)9-4-6-10(14)7-5-9;1-15-10(12(16)17)11(18-2)9(14-15)7-3-5-8(13)6-4-7;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h4-7H,1-3H3;3-6H,1-2H3,(H,16,17);19H,1-18H2;18H,1-17H2.
What are the key properties of bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone?
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone has a molecular weight of 2799.11 g/mol, XLogP of 44.90, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid;1-[3-(4-bromophenyl)-4-methoxy-1-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 123663672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).