1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine

C53H32F2N2O2 — CID 122578881

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine
SMILESCc1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C53H32F2N2O2/c1-31-28-32-16-26-42-46(56(36-22-18-34(54)19-23-36)44-12-6-10-40-38-8-2-4-14-48(38)58-52(40)44)30-47(43-27-17-33(29-31)50(32)51(42)43)57(37-24-20-35(55)21-25-37)45-13-7-11-41-39-9-3-5-15-49(39)59-53(41)45/h2-30H,1H3
InChIKeyJXAUTFVYUPKSEB-UHFFFAOYSA-N
MW766.85 g/mol
LogP15.91
Rot. Bonds6

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

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine (PubChem CID 122578881) has the molecular formula C53H32F2N2O2 and a molecular weight of 766.85 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine
PubChem CID122578881
Molecular FormulaC53H32F2N2O2
Molecular Weight766.85 g/mol
Exact Mass766.24
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine
SMILESCc1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C53H32F2N2O2/c1-31-28-32-16-26-42-46(56(36-22-18-34(54)19-23-36)44-12-6-10-40-38-8-2-4-14-48(38)58-52(40)44)30-47(43-27-17-33(29-31)50(32)51(42)43)57(37-24-20-35(55)21-25-37)45-13-7-11-41-39-9-3-5-15-49(39)59-53(41)45/h2-30H,1H3
InChIKeyJXAUTFVYUPKSEB-UHFFFAOYSA-N
XLogP15.91
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 515.91
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-methylpyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine (CID 122578881) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-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-methylpyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine is Cc1cc2ccc3c(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-methylpyrene-1,3-diamine?
The InChIKey is JXAUTFVYUPKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32F2N2O2/c1-31-28-32-16-26-42-46(56(36-22-18-34(54)19-23-36)44-12-6-10-40-38-8-2-4-14-48(38)58-52(40)44)30-47(43-27-17-33(29-31)50(32)51(42)43)57(37-24-20-35(55)21-25-37)45-13-7-11-41-39-9-3-5-15-49(39)59-53(41)45/h2-30H,1H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-fluorophenyl)-7-methylpyrene-1,3-diamine has a molecular weight of 766.85 g/mol, XLogP of 15.91, 6 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-methylpyrene-1,3-diamine is sourced from PubChem (CID 122578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).