6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate

C76H66F3N5O5S — CID 159821477

IUPAC6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)CC(O)(c1ccc2cc(C#N)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(C)CC(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H33F3N2O4S.C38H33N3O/c1-27(2)24-36(44,33-20-18-29-23-34(21-19-28(29)22-33)47-48(45,46)38(39,40)41)35-25-43(26-42-35)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-28(2)24-37(42,35-21-20-30-22-29(25-39)18-19-31(30)23-35)36-26-41(27-40-36)38(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,25-27,44H,24H2,1-2H3;3-23,26-28,42H,24H2,1-2H3
InChIKeyNMHHEHDGZQTIJA-UHFFFAOYSA-N
MW1218.46 g/mol
LogP16.42
Rot. Bonds18

About 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate

6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 159821477) has the molecular formula C76H66F3N5O5S and a molecular weight of 1218.46 g/mol. Its IUPAC name is 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID159821477
Molecular FormulaC76H66F3N5O5S
Molecular Weight1218.46 g/mol
Exact Mass1217.47
IUPAC Name6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)CC(O)(c1ccc2cc(C#N)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(C)CC(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H33F3N2O4S.C38H33N3O/c1-27(2)24-36(44,33-20-18-29-23-34(21-19-28(29)22-33)47-48(45,46)38(39,40)41)35-25-43(26-42-35)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-28(2)24-37(42,35-21-20-30-22-29(25-39)18-19-31(30)23-35)36-26-41(27-40-36)38(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,25-27,44H,24H2,1-2H3;3-23,26-28,42H,24H2,1-2H3
InChIKeyNMHHEHDGZQTIJA-UHFFFAOYSA-N
XLogP16.42
TPSA143.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.46
LogP ≤ 516.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 159821477) is 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate is CC(C)CC(O)(c1ccc2cc(C#N)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.CC(C)CC(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is NMHHEHDGZQTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O4S.C38H33N3O/c1-27(2)24-36(44,33-20-18-29-23-34(21-19-28(29)22-33)47-48(45,46)38(39,40)41)35-25-43(26-42-35)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-28(2)24-37(42,35-21-20-30-22-29(25-39)18-19-31(30)23-35)36-26-41(27-40-36)38(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,25-27,44H,24H2,1-2H3;3-23,26-28,42H,24H2,1-2H3.
What are the key properties of 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate?
6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 1218.46 g/mol, XLogP of 16.42, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carbonitrile;[6-[1-hydroxy-3-methyl-1-(1-tritylimidazol-4-yl)butyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).