2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole

C21H15N — CID 129041650

IUPAC2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole
SMILESCc1cc(C#Cc2ccc3c(ccc4ccccc43)c2)c[nH]1
InChIInChI=1S/C21H15N/c1-15-12-17(14-22-15)7-6-16-8-11-21-19(13-16)10-9-18-4-2-3-5-20(18)21/h2-5,8-14,22H,1H3
InChIKeyYQWGHHDPCMFNSV-UHFFFAOYSA-N
MW281.36 g/mol
LogP5.03
Rot. Bonds

About 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole

2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole (PubChem CID 129041650) has the molecular formula C21H15N and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole.

Molecular Properties

Compound Name2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole
PubChem CID129041650
Molecular FormulaC21H15N
Molecular Weight281.36 g/mol
Exact Mass281.12
IUPAC Name2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole
SMILESCc1cc(C#Cc2ccc3c(ccc4ccccc43)c2)c[nH]1
InChIInChI=1S/C21H15N/c1-15-12-17(14-22-15)7-6-16-8-11-21-19(13-16)10-9-18-4-2-3-5-20(18)21/h2-5,8-14,22H,1H3
InChIKeyYQWGHHDPCMFNSV-UHFFFAOYSA-N
XLogP5.03
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole?
The IUPAC name of 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole (CID 129041650) is 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole.
What is the SMILES notation for 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole?
The canonical SMILES for 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole is Cc1cc(C#Cc2ccc3c(ccc4ccccc43)c2)c[nH]1.
What is the InChIKey of 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole?
The InChIKey is YQWGHHDPCMFNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N/c1-15-12-17(14-22-15)7-6-16-8-11-21-19(13-16)10-9-18-4-2-3-5-20(18)21/h2-5,8-14,22H,1H3.
What are the key properties of 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole?
2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole has a molecular weight of 281.36 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenanthren-2-ylethynyl)-1H-pyrrole is sourced from PubChem (CID 129041650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).