1-chrysen-6-ylpyrrole

C22H15N — CID 57402206

IUPAC1-chrysen-6-ylpyrrole
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-n3cccc3)cc21
InChIInChI=1S/C22H15N/c1-2-8-17-16(7-1)11-12-19-18-9-3-4-10-20(18)22(15-21(17)19)23-13-5-6-14-23/h1-15H
InChIKeyRSKGQLZJZYWMMY-UHFFFAOYSA-N
MW293.37 g/mol
LogP5.94
Rot. Bonds1

About 1-chrysen-6-ylpyrrole

1-chrysen-6-ylpyrrole (PubChem CID 57402206) has the molecular formula C22H15N and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-chrysen-6-ylpyrrole.

Molecular Properties

Compound Name1-chrysen-6-ylpyrrole
PubChem CID57402206
Molecular FormulaC22H15N
Molecular Weight293.37 g/mol
Exact Mass293.12
IUPAC Name1-chrysen-6-ylpyrrole
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-n3cccc3)cc21
InChIInChI=1S/C22H15N/c1-2-8-17-16(7-1)11-12-19-18-9-3-4-10-20(18)22(15-21(17)19)23-13-5-6-14-23/h1-15H
InChIKeyRSKGQLZJZYWMMY-UHFFFAOYSA-N
XLogP5.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-chrysen-6-ylpyrrole?
The IUPAC name of 1-chrysen-6-ylpyrrole (CID 57402206) is 1-chrysen-6-ylpyrrole.
What is the SMILES notation for 1-chrysen-6-ylpyrrole?
The canonical SMILES for 1-chrysen-6-ylpyrrole is c1ccc2c(c1)ccc1c3ccccc3c(-n3cccc3)cc21.
What is the InChIKey of 1-chrysen-6-ylpyrrole?
The InChIKey is RSKGQLZJZYWMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N/c1-2-8-17-16(7-1)11-12-19-18-9-3-4-10-20(18)22(15-21(17)19)23-13-5-6-14-23/h1-15H.
What are the key properties of 1-chrysen-6-ylpyrrole?
1-chrysen-6-ylpyrrole has a molecular weight of 293.37 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chrysen-6-ylpyrrole is sourced from PubChem (CID 57402206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).