1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C82H58F2N2O2 — CID 87618947

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C82H58F2N2O2/c1-49(2)65-47-73(85(71-35-21-33-61-57-31-17-19-37-75(57)87-81(61)71)79-67(53-27-13-7-14-28-53)43-55(45-69(79)83)51-23-9-5-10-24-51)63-42-40-60-66(50(3)4)48-74(64-41-39-59(65)77(63)78(60)64)86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-29-15-8-16-30-54)44-56(46-70(80)84)52-25-11-6-12-26-52/h5-50H,1-4H3
InChIKeyXQDXBZOILMLICC-UHFFFAOYSA-N
MW1141.37 g/mol
LogP24.52
Rot. Bonds12

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 87618947) has the molecular formula C82H58F2N2O2 and a molecular weight of 1141.37 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID87618947
Molecular FormulaC82H58F2N2O2
Molecular Weight1141.37 g/mol
Exact Mass1140.45
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C82H58F2N2O2/c1-49(2)65-47-73(85(71-35-21-33-61-57-31-17-19-37-75(57)87-81(61)71)79-67(53-27-13-7-14-28-53)43-55(45-69(79)83)51-23-9-5-10-24-51)63-42-40-60-66(50(3)4)48-74(64-41-39-59(65)77(63)78(60)64)86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-29-15-8-16-30-54)44-56(46-70(80)84)52-25-11-6-12-26-52/h5-50H,1-4H3
InChIKeyXQDXBZOILMLICC-UHFFFAOYSA-N
XLogP24.52
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.37
LogP ≤ 524.52
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,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 87618947) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is XQDXBZOILMLICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58F2N2O2/c1-49(2)65-47-73(85(71-35-21-33-61-57-31-17-19-37-75(57)87-81(61)71)79-67(53-27-13-7-14-28-53)43-55(45-69(79)83)51-23-9-5-10-24-51)63-42-40-60-66(50(3)4)48-74(64-41-39-59(65)77(63)78(60)64)86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-29-15-8-16-30-54)44-56(46-70(80)84)52-25-11-6-12-26-52/h5-50H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1141.37 g/mol, XLogP of 24.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 87618947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).