cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate

C27H19BrN2O2 — CID 21333403

IUPACcyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(Br)c2)cn1
InChIInChI=1S/C27H19BrN2O2/c28-24-13-7-12-22(18-24)27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)23-14-15-25(30-19-23)26(31)32-17-16-29/h1-15,18-19H,17H2
InChIKeyRFHLRMWSHYMIQW-UHFFFAOYSA-N
MW483.37 g/mol
LogP5.91
Rot. Bonds6

About cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate

cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate (PubChem CID 21333403) has the molecular formula C27H19BrN2O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate
PubChem CID21333403
Molecular FormulaC27H19BrN2O2
Molecular Weight483.37 g/mol
Exact Mass482.06
IUPAC Namecyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(Br)c2)cn1
InChIInChI=1S/C27H19BrN2O2/c28-24-13-7-12-22(18-24)27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)23-14-15-25(30-19-23)26(31)32-17-16-29/h1-15,18-19H,17H2
InChIKeyRFHLRMWSHYMIQW-UHFFFAOYSA-N
XLogP5.91
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate (CID 21333403) is cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc(Br)c2)cn1.
What is the InChIKey of cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate?
The InChIKey is RFHLRMWSHYMIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O2/c28-24-13-7-12-22(18-24)27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)23-14-15-25(30-19-23)26(31)32-17-16-29/h1-15,18-19H,17H2.
What are the key properties of cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate?
cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate has a molecular weight of 483.37 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).