1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine

C79H52F2N2O2 — CID 122578906

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine
SMILESCC(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C79H52F2N2O2/c1-48(2)55-41-53-37-39-62-70(82(68-33-19-31-60-58-29-15-17-35-72(58)84-78(60)68)76-64(51-25-11-5-12-26-51)43-56(45-66(76)80)49-21-7-3-8-22-49)47-71(63-40-38-54(42-55)74(53)75(62)63)83(69-34-20-32-61-59-30-16-18-36-73(59)85-79(61)69)77-65(52-27-13-6-14-28-52)44-57(46-67(77)81)50-23-9-4-10-24-50/h3-48H,1-2H3
InChIKeyIREAVBPCXULDIG-UHFFFAOYSA-N
MW1099.29 g/mol
LogP23.39
Rot. Bonds11

About 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine (PubChem CID 122578906) has the molecular formula C79H52F2N2O2 and a molecular weight of 1099.29 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine
PubChem CID122578906
Molecular FormulaC79H52F2N2O2
Molecular Weight1099.29 g/mol
Exact Mass1098.40
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine
SMILESCC(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C79H52F2N2O2/c1-48(2)55-41-53-37-39-62-70(82(68-33-19-31-60-58-29-15-17-35-72(58)84-78(60)68)76-64(51-25-11-5-12-26-51)43-56(45-66(76)80)49-21-7-3-8-22-49)47-71(63-40-38-54(42-55)74(53)75(62)63)83(69-34-20-32-61-59-30-16-18-36-73(59)85-79(61)69)77-65(52-27-13-6-14-28-52)44-57(46-67(77)81)50-23-9-4-10-24-50/h3-48H,1-2H3
InChIKeyIREAVBPCXULDIG-UHFFFAOYSA-N
XLogP23.39
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.29
LogP ≤ 523.39
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(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine (CID 122578906) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-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(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine is CC(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine?
The InChIKey is IREAVBPCXULDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H52F2N2O2/c1-48(2)55-41-53-37-39-62-70(82(68-33-19-31-60-58-29-15-17-35-72(58)84-78(60)68)76-64(51-25-11-5-12-26-51)43-56(45-66(76)80)49-21-7-3-8-22-49)47-71(63-40-38-54(42-55)74(53)75(62)63)83(69-34-20-32-61-59-30-16-18-36-73(59)85-79(61)69)77-65(52-27-13-6-14-28-52)44-57(46-67(77)81)50-23-9-4-10-24-50/h3-48H,1-2H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine has a molecular weight of 1099.29 g/mol, XLogP of 23.39, 11 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(2-fluoro-4,6-diphenylphenyl)-7-propan-2-ylpyrene-1,3-diamine is sourced from PubChem (CID 122578906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).