1,3-di(pyren-1-yl)imidazol-1-ium chloride

C35H21ClN2 — CID 71677120

IUPAC1,3-di(pyren-1-yl)imidazol-1-ium chloride
SMILES[Cl-].c1cc2ccc3ccc(-n4cc[n+](-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C35H21N2.ClH/c1-3-22-7-9-26-13-17-30(28-15-11-24(5-1)32(22)34(26)28)36-19-20-37(21-36)31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)35(27)33(23)25;/h1-21H;1H/q+1;/p-1
InChIKeyCCYTZBIQOYRGQP-UHFFFAOYSA-M
MW505.02 g/mol
LogP5.55
Rot. Bonds2

About 1,3-di(pyren-1-yl)imidazol-1-ium chloride

1,3-di(pyren-1-yl)imidazol-1-ium chloride (PubChem CID 71677120) has the molecular formula C35H21ClN2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1,3-di(pyren-1-yl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-di(pyren-1-yl)imidazol-1-ium chloride
PubChem CID71677120
Molecular FormulaC35H21ClN2
Molecular Weight505.02 g/mol
Exact Mass504.14
IUPAC Name1,3-di(pyren-1-yl)imidazol-1-ium chloride
SMILES[Cl-].c1cc2ccc3ccc(-n4cc[n+](-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C35H21N2.ClH/c1-3-22-7-9-26-13-17-30(28-15-11-24(5-1)32(22)34(26)28)36-19-20-37(21-36)31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)35(27)33(23)25;/h1-21H;1H/q+1;/p-1
InChIKeyCCYTZBIQOYRGQP-UHFFFAOYSA-M
XLogP5.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(pyren-1-yl)imidazol-1-ium chloride?
The IUPAC name of 1,3-di(pyren-1-yl)imidazol-1-ium chloride (CID 71677120) is 1,3-di(pyren-1-yl)imidazol-1-ium chloride.
What is the SMILES notation for 1,3-di(pyren-1-yl)imidazol-1-ium chloride?
The canonical SMILES for 1,3-di(pyren-1-yl)imidazol-1-ium chloride is [Cl-].c1cc2ccc3ccc(-n4cc[n+](-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.
What is the InChIKey of 1,3-di(pyren-1-yl)imidazol-1-ium chloride?
The InChIKey is CCYTZBIQOYRGQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H21N2.ClH/c1-3-22-7-9-26-13-17-30(28-15-11-24(5-1)32(22)34(26)28)36-19-20-37(21-36)31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)35(27)33(23)25;/h1-21H;1H/q+1;/p-1.
What are the key properties of 1,3-di(pyren-1-yl)imidazol-1-ium chloride?
1,3-di(pyren-1-yl)imidazol-1-ium chloride has a molecular weight of 505.02 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pyren-1-yl)imidazol-1-ium chloride is sourced from PubChem (CID 71677120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).