[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane

C130H142BBr2NO23 — CID 157090409

About [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane

[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane (PubChem CID 157090409) has the molecular formula C130H142BBr2NO23 and a molecular weight of 2263.20 g/mol. Its IUPAC name is [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane.

Molecular Properties

• Compound Name: [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane
• PubChem CID: 157090409
• Molecular Formula: C130H142BBr2NO23
• Molecular Weight: 2263.20 g/mol
• Exact Mass: 2259.87
• IUPAC Name: [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane
• SMILES: CC[NH+](CC)CC.COc1ccc(C(OCc2cc(Br)cc(CO)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCc2cc(CO)cc(-c3cccc(OCc4ccccc4)c3)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.OB(O)c1cccc(OCc2ccccc2)c1.OCc1cc(Br)cc(CO)c1.[2H]C.[2H]Cc1cc(COC(=O)CCC(=O)[O-])cc(-c2cccc(OCc3ccccc3)c2)c1.[3H]C.[3H]OC
• InChI: InChI=1S/C42H38O5.C29H27BrO4.C25H24O5.C13H13BO3.C8H9BrO2.C6H15N.C4H4O3.CH4O.2CH4/c1-44-39-20-16-37(17-21-39)42(36-13-7-4-8-14-36,38-18-22-40(45-2)23-19-38)47-30-33-24-32(28-43)25-35(26-33)34-12-9-15-41(27-34)46-29-31-10-5-3-6-11-31;1-32-27-12-8-24(9-13-27)29(23-6-4-3-5-7-23,25-10-14-28(33-2)15-11-25)34-20-22-16-21(19-31)17-26(30)18-22;1-18-12-20(17-30-25(28)11-10-24(26)27)14-22(13-18)21-8-5-9-23(15-21)29-16-19-6-3-2-4-7-19;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;9-8-2-6(4-10)1-7(3-8)5-11;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-2;;/h3-27,43H,28-30H2,1-2H3;3-18,31H,19-20H2,1-2H3;2-9,12-15H,10-11,16-17H2,1H3,(H,26,27);1-9,15-16H,10H2;1-3,10-11H,4-5H2;4-6H2,1-3H3;1-2H2;2H,1H3;2*1H4/i;;1D;;;;;2T;1T;1D
• InChIKey: AEPDGWYFMDSXQY-QPKTVIGVSA-N
• XLogP: 22.27
• TPSA: 338.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.20
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane?

The IUPAC name of [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane (CID 157090409) is [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane.

What is the SMILES notation for [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane?

The canonical SMILES for [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane is CC[NH+](CC)CC.COc1ccc(C(OCc2cc(Br)cc(CO)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCc2cc(CO)cc(-c3cccc(OCc4ccccc4)c3)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.OB(O)c1cccc(OCc2ccccc2)c1.OCc1cc(Br)cc(CO)c1.[2H]C.[2H]Cc1cc(COC(=O)CCC(=O)[O-])cc(-c2cccc(OCc3ccccc3)c2)c1.[3H]C.[3H]OC.

What is the InChIKey of [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane?

The InChIKey is AEPDGWYFMDSXQY-QPKTVIGVSA-N. The full InChI is InChI=1S/C42H38O5.C29H27BrO4.C25H24O5.C13H13BO3.C8H9BrO2.C6H15N.C4H4O3.CH4O.2CH4/c1-44-39-20-16-37(17-21-39)42(36-13-7-4-8-14-36,38-18-22-40(45-2)23-19-38)47-30-33-24-32(28-43)25-35(26-33)34-12-9-15-41(27-34)46-29-31-10-5-3-6-11-31;1-32-27-12-8-24(9-13-27)29(23-6-4-3-5-7-23,25-10-14-28(33-2)15-11-25)34-20-22-16-21(19-31)17-26(30)18-22;1-18-12-20(17-30-25(28)11-10-24(26)27)14-22(13-18)21-8-5-9-23(15-21)29-16-19-6-3-2-4-7-19;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;9-8-2-6(4-10)1-7(3-8)5-11;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-2;;/h3-27,43H,28-30H2,1-2H3;3-18,31H,19-20H2,1-2H3;2-9,12-15H,10-11,16-17H2,1H3,(H,26,27);1-9,15-16H,10H2;1-3,10-11H,4-5H2;4-6H2,1-3H3;1-2H2;2H,1H3;2*1H4/i;;1D;;;;;2T;1T;1D.

What are the key properties of [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane?

[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane has a molecular weight of 2263.20 g/mol, XLogP of 22.27, 41 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-bromophenyl]methanol;[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3-phenylmethoxyphenyl)phenyl]methanol;[3-bromo-5-(hydroxymethyl)phenyl]methanol;deuteriomethane;4-[[3-(deuteriomethyl)-5-(3-phenylmethoxyphenyl)phenyl]methoxy]-4-oxobutanoate;oxolane-2,5-dione;(3-phenylmethoxyphenyl)boronic acid;triethylazanium;tritiomethane;tritiooxymethane is sourced from PubChem (CID 157090409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).