2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole

C46H55N2O6P3 — CID 89297003

IUPAC2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole
SMILESCCOP(C)(=O)Cc1ccc(C(c2ccc(CP(C)(=O)OCC)cc2)(c2ccc(CP(C)(=O)OCC)cc2)c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)cc1
InChIInChI=1S/C46H55N2O6P3/c1-7-52-55(4,49)32-35-14-22-39(23-15-35)46(40-24-16-36(17-25-40)33-56(5,50)53-8-2,41-26-18-37(19-27-41)34-57(6,51)54-9-3)42-28-20-38(21-29-42)45(43-12-10-30-47-43)44-13-11-31-48-44/h10-31,45,47-48H,7-9,32-34H2,1-6H3
InChIKeyONEQDNYYKJFGBM-UHFFFAOYSA-N
MW824.88 g/mol
LogP12.24
Rot. Bonds19

About 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole

2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole (PubChem CID 89297003) has the molecular formula C46H55N2O6P3 and a molecular weight of 824.88 g/mol. Its IUPAC name is 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole
PubChem CID89297003
Molecular FormulaC46H55N2O6P3
Molecular Weight824.88 g/mol
Exact Mass824.33
IUPAC Name2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole
SMILESCCOP(C)(=O)Cc1ccc(C(c2ccc(CP(C)(=O)OCC)cc2)(c2ccc(CP(C)(=O)OCC)cc2)c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)cc1
InChIInChI=1S/C46H55N2O6P3/c1-7-52-55(4,49)32-35-14-22-39(23-15-35)46(40-24-16-36(17-25-40)33-56(5,50)53-8-2,41-26-18-37(19-27-41)34-57(6,51)54-9-3)42-28-20-38(21-29-42)45(43-12-10-30-47-43)44-13-11-31-48-44/h10-31,45,47-48H,7-9,32-34H2,1-6H3
InChIKeyONEQDNYYKJFGBM-UHFFFAOYSA-N
XLogP12.24
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.88
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 58763687
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
2-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]furan-2-yl]methyl]-1H-pyrrole
CID 11237190
2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500856
1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
CID 142864650
2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
CID 88887046
4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
CID 101056751
[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
ethoxy(1H-pyrrol-2-yl)methanol
CID 163959150
[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid
CID 91175176
ethoxy-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl]phosphinic acid
CID 87175840
N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
CID 122374142

Frequently Asked Questions

What is the IUPAC name of 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole?
The IUPAC name of 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole (CID 89297003) is 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole.
What is the SMILES notation for 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole?
The canonical SMILES for 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole is CCOP(C)(=O)Cc1ccc(C(c2ccc(CP(C)(=O)OCC)cc2)(c2ccc(CP(C)(=O)OCC)cc2)c2ccc(C(c3ccc[nH]3)c3ccc[nH]3)cc2)cc1.
What is the InChIKey of 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole?
The InChIKey is ONEQDNYYKJFGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N2O6P3/c1-7-52-55(4,49)32-35-14-22-39(23-15-35)46(40-24-16-36(17-25-40)33-56(5,50)53-8-2,41-26-18-37(19-27-41)34-57(6,51)54-9-3)42-28-20-38(21-29-42)45(43-12-10-30-47-43)44-13-11-31-48-44/h10-31,45,47-48H,7-9,32-34H2,1-6H3.
What are the key properties of 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole?
2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole has a molecular weight of 824.88 g/mol, XLogP of 12.24, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole is sourced from PubChem (CID 89297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).