2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole

C26H20N2 — CID 59510151

IUPAC2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole
SMILESCc1cc(-c2ccc[nH]2)c2ccc3c(C)cc(-c4ccc[nH]4)c4ccc1c2c34
InChIInChI=1S/C26H20N2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14,27-28H,1-2H3
InChIKeyZQYUKCNAVFNOEC-UHFFFAOYSA-N
MW360.46 g/mol
LogP7.19
Rot. Bonds2

About 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole

2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole (PubChem CID 59510151) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole
PubChem CID59510151
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole
SMILESCc1cc(-c2ccc[nH]2)c2ccc3c(C)cc(-c4ccc[nH]4)c4ccc1c2c34
InChIInChI=1S/C26H20N2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14,27-28H,1-2H3
InChIKeyZQYUKCNAVFNOEC-UHFFFAOYSA-N
XLogP7.19
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole?
The IUPAC name of 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole (CID 59510151) is 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole.
What is the SMILES notation for 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole?
The canonical SMILES for 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole is Cc1cc(-c2ccc[nH]2)c2ccc3c(C)cc(-c4ccc[nH]4)c4ccc1c2c34.
What is the InChIKey of 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole?
The InChIKey is ZQYUKCNAVFNOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14,27-28H,1-2H3.
What are the key properties of 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole?
2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole has a molecular weight of 360.46 g/mol, XLogP of 7.19, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-dimethyl-6-(1H-pyrrol-2-yl)pyren-1-yl]-1H-pyrrole is sourced from PubChem (CID 59510151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).