pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid

C179H189N15O13 — CID 173361769

IUPACpentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid
SMILESCOc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/5C35H37N3O.2C2H2O4/c5*1-39-31-18-16-27(17-19-31)20-23-37-24-21-28(22-25-37)26-34-36-32-14-8-9-15-33(32)38(34)35(29-10-4-2-5-11-29)30-12-6-3-7-13-30;2*3-1(4)2(5)6/h5*2-19,28,35H,20-26H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyGUGRXDUMWUVRCA-UHFFFAOYSA-N
MW2758.57 g/mol
LogP34.21
Rot. Bonds45

About pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid

pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid (PubChem CID 173361769) has the molecular formula C179H189N15O13 and a molecular weight of 2758.57 g/mol. Its IUPAC name is pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid.

Molecular Properties

Compound Namepentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid
PubChem CID173361769
Molecular FormulaC179H189N15O13
Molecular Weight2758.57 g/mol
Exact Mass2756.46
IUPAC Namepentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid
SMILESCOc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/5C35H37N3O.2C2H2O4/c5*1-39-31-18-16-27(17-19-31)20-23-37-24-21-28(22-25-37)26-34-36-32-14-8-9-15-33(32)38(34)35(29-10-4-2-5-11-29)30-12-6-3-7-13-30;2*3-1(4)2(5)6/h5*2-19,28,35H,20-26H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyGUGRXDUMWUVRCA-UHFFFAOYSA-N
XLogP34.21
TPSA300.65 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002758.57
LogP ≤ 534.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid?
The IUPAC name of pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid (CID 173361769) is pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid.
What is the SMILES notation for pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid?
The canonical SMILES for pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid is COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.COc1ccc(CCN2CCC(Cc3nc4ccccc4n3C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid?
The InChIKey is GUGRXDUMWUVRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C35H37N3O.2C2H2O4/c5*1-39-31-18-16-27(17-19-31)20-23-37-24-21-28(22-25-37)26-34-36-32-14-8-9-15-33(32)38(34)35(29-10-4-2-5-11-29)30-12-6-3-7-13-30;2*3-1(4)2(5)6/h5*2-19,28,35H,20-26H2,1H3;2*(H,3,4)(H,5,6).
What are the key properties of pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid?
pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid has a molecular weight of 2758.57 g/mol, XLogP of 34.21, 45 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1-benzhydryl-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazole);oxalic acid is sourced from PubChem (CID 173361769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).