1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine

C55H36F2N2O2 — CID 122578908

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine
SMILESCC(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C55H36F2N2O2/c1-32(2)35-29-33-17-27-44-48(58(38-23-19-36(56)20-24-38)46-13-7-11-42-40-9-3-5-15-50(40)60-54(42)46)31-49(45-28-18-34(30-35)52(33)53(44)45)59(39-25-21-37(57)22-26-39)47-14-8-12-43-41-10-4-6-16-51(41)61-55(43)47/h3-32H,1-2H3
InChIKeyNYRSUEOWOZIPHZ-UHFFFAOYSA-N
MW794.90 g/mol
LogP16.72
Rot. Bonds7

About 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine (PubChem CID 122578908) has the molecular formula C55H36F2N2O2 and a molecular weight of 794.90 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine
PubChem CID122578908
Molecular FormulaC55H36F2N2O2
Molecular Weight794.90 g/mol
Exact Mass794.27
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine
SMILESCC(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C55H36F2N2O2/c1-32(2)35-29-33-17-27-44-48(58(38-23-19-36(56)20-24-38)46-13-7-11-42-40-9-3-5-15-50(40)60-54(42)46)31-49(45-28-18-34(30-35)52(33)53(44)45)59(39-25-21-37(57)22-26-39)47-14-8-12-43-41-10-4-6-16-51(41)61-55(43)47/h3-32H,1-2H3
InChIKeyNYRSUEOWOZIPHZ-UHFFFAOYSA-N
XLogP16.72
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine (CID 122578908) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine is CC(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine?
The InChIKey is NYRSUEOWOZIPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F2N2O2/c1-32(2)35-29-33-17-27-44-48(58(38-23-19-36(56)20-24-38)46-13-7-11-42-40-9-3-5-15-50(40)60-54(42)46)31-49(45-28-18-34(30-35)52(33)53(44)45)59(39-25-21-37(57)22-26-39)47-14-8-12-43-41-10-4-6-16-51(41)61-55(43)47/h3-32H,1-2H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine has a molecular weight of 794.90 g/mol, XLogP of 16.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-propan-2-ylpyrene-1,3-diamine is sourced from PubChem (CID 122578908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).