5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole

C80H72N4O4 — CID 159305452

IUPAC5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESc1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(Oc2ccccc2COCC2CCc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C2)cc1
InChIInChI=1S/2C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36;1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-26-25-31(27-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h2*1-24,30-31H,25-29H2
InChIKeyLBWBLBVUQKHDHF-UHFFFAOYSA-N
MW1153.48 g/mol
LogP17.67
Rot. Bonds20

About 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole

5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 159305452) has the molecular formula C80H72N4O4 and a molecular weight of 1153.48 g/mol. Its IUPAC name is 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID159305452
Molecular FormulaC80H72N4O4
Molecular Weight1153.48 g/mol
Exact Mass1152.56
IUPAC Name5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESc1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(Oc2ccccc2COCC2CCc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C2)cc1
InChIInChI=1S/2C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36;1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-26-25-31(27-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h2*1-24,30-31H,25-29H2
InChIKeyLBWBLBVUQKHDHF-UHFFFAOYSA-N
XLogP17.67
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.48
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (CID 159305452) is 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is c1ccc(Oc2ccccc2COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(Oc2ccccc2COCC2CCc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C2)cc1.
What is the InChIKey of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is LBWBLBVUQKHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H36N2O2/c1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-27-31(25-26-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36;1-5-16-33(17-6-1)40(34-18-7-2-8-19-34,35-20-9-3-10-21-35)42-30-41-37-26-25-31(27-38(37)42)28-43-29-32-15-13-14-24-39(32)44-36-22-11-4-12-23-36/h2*1-24,30-31H,25-29H2.
What are the key properties of 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 1153.48 g/mol, XLogP of 17.67, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole;6-[(2-phenoxyphenyl)methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 159305452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).