(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium

C27H24N2P+ — CID 164710370

IUPAC(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium
SMILESCn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C27H24N2P/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3/q+1
InChIKeyMCDUWXTZOGBFCV-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.07
Rot. Bonds5

About (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium

(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium (PubChem CID 164710370) has the molecular formula C27H24N2P+ and a molecular weight of 407.48 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium
PubChem CID164710370
Molecular FormulaC27H24N2P+
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium
SMILESCn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C27H24N2P/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3/q+1
InChIKeyMCDUWXTZOGBFCV-UHFFFAOYSA-N
XLogP5.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium?
The IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium (CID 164710370) is (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium?
The canonical SMILES for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium is Cn1ccc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium?
The InChIKey is MCDUWXTZOGBFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2P/c1-29-20-19-22-17-18-23(28-27(22)29)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3/q+1.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium?
(1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium has a molecular weight of 407.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolo[2,3-b]pyridin-6-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 164710370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).