2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium

C29H27FN3O+ — CID 59955860

IUPAC2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium
SMILESCCN1C(=C(F)c2oc3cc4ccccc4cc3[n+]2CC)N(CC)c2cc3ccccc3cc21
InChIInChI=1S/C29H27FN3O/c1-4-31-23-15-19-11-7-8-12-20(19)16-24(23)32(5-2)28(31)27(30)29-33(6-3)25-17-21-13-9-10-14-22(21)18-26(25)34-29/h7-18H,4-6H2,1-3H3/q+1
InChIKeyFPCRWSRDQDNTMA-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.01
Rot. Bonds4

About 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium

2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium (PubChem CID 59955860) has the molecular formula C29H27FN3O+ and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium
PubChem CID59955860
Molecular FormulaC29H27FN3O+
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium
SMILESCCN1C(=C(F)c2oc3cc4ccccc4cc3[n+]2CC)N(CC)c2cc3ccccc3cc21
InChIInChI=1S/C29H27FN3O/c1-4-31-23-15-19-11-7-8-12-20(19)16-24(23)32(5-2)28(31)27(30)29-33(6-3)25-17-21-13-9-10-14-22(21)18-26(25)34-29/h7-18H,4-6H2,1-3H3/q+1
InChIKeyFPCRWSRDQDNTMA-UHFFFAOYSA-N
XLogP7.01
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium?
The IUPAC name of 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium (CID 59955860) is 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium.
What is the SMILES notation for 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium?
The canonical SMILES for 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium is CCN1C(=C(F)c2oc3cc4ccccc4cc3[n+]2CC)N(CC)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium?
The InChIKey is FPCRWSRDQDNTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN3O/c1-4-31-23-15-19-11-7-8-12-20(19)16-24(23)32(5-2)28(31)27(30)29-33(6-3)25-17-21-13-9-10-14-22(21)18-26(25)34-29/h7-18H,4-6H2,1-3H3/q+1.
What are the key properties of 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium?
2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium has a molecular weight of 452.55 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium is sourced from PubChem (CID 59955860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).