2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole

C69H53Cl3N2O4 — CID 73351375

IUPAC2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole
SMILESClc1cc2nc(Cl)n([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Cl
InChIInChI=1S/C69H53Cl3N2O4/c70-58-46-60-61(47-59(58)71)74(66(72)73-60)65-64(78-69(55-40-22-7-23-41-55,56-42-24-8-25-43-56)57-44-26-9-27-45-57)63(77-68(52-34-16-4-17-35-52,53-36-18-5-19-37-53)54-38-20-6-21-39-54)62(76-65)48-75-67(49-28-10-1-11-29-49,50-30-12-2-13-31-50)51-32-14-3-15-33-51/h1-47,62-65H,48H2/t62-,63-,64+,65-/m1/s1
InChIKeyUYMFJJOQQGPWJK-RFLAFBFASA-N
MW1080.55 g/mol
LogP16.66
Rot. Bonds17

About 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole

2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole (PubChem CID 73351375) has the molecular formula C69H53Cl3N2O4 and a molecular weight of 1080.55 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole
PubChem CID73351375
Molecular FormulaC69H53Cl3N2O4
Molecular Weight1080.55 g/mol
Exact Mass1078.31
IUPAC Name2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole
SMILESClc1cc2nc(Cl)n([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Cl
InChIInChI=1S/C69H53Cl3N2O4/c70-58-46-60-61(47-59(58)71)74(66(72)73-60)65-64(78-69(55-40-22-7-23-41-55,56-42-24-8-25-43-56)57-44-26-9-27-45-57)63(77-68(52-34-16-4-17-35-52,53-36-18-5-19-37-53)54-38-20-6-21-39-54)62(76-65)48-75-67(49-28-10-1-11-29-49,50-30-12-2-13-31-50)51-32-14-3-15-33-51/h1-47,62-65H,48H2/t62-,63-,64+,65-/m1/s1
InChIKeyUYMFJJOQQGPWJK-RFLAFBFASA-N
XLogP16.66
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.55
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole?
The IUPAC name of 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole (CID 73351375) is 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole.
What is the SMILES notation for 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole?
The canonical SMILES for 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole is Clc1cc2nc(Cl)n([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Cl.
What is the InChIKey of 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole?
The InChIKey is UYMFJJOQQGPWJK-RFLAFBFASA-N. The full InChI is InChI=1S/C69H53Cl3N2O4/c70-58-46-60-61(47-59(58)71)74(66(72)73-60)65-64(78-69(55-40-22-7-23-41-55,56-42-24-8-25-43-56)57-44-26-9-27-45-57)63(77-68(52-34-16-4-17-35-52,53-36-18-5-19-37-53)54-38-20-6-21-39-54)62(76-65)48-75-67(49-28-10-1-11-29-49,50-30-12-2-13-31-50)51-32-14-3-15-33-51/h1-47,62-65H,48H2/t62-,63-,64+,65-/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole?
2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole has a molecular weight of 1080.55 g/mol, XLogP of 16.66, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(2R,3S,4R,5R)-3,4-ditrityloxy-5-(trityloxymethyl)oxolan-2-yl]benzimidazole is sourced from PubChem (CID 73351375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).