1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine

C58H44N2O2 — CID 129082364

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine
SMILESCC(C)c1ccc(N(c2cc(N(c3ccc(C(C)C)cc3)c3cccc4c3oc3ccccc34)c3ccc4cccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H44N2O2/c1-35(2)37-22-28-41(29-23-37)59(49-18-10-16-45-43-14-5-7-20-53(43)61-57(45)49)51-34-52(48-33-27-40-13-9-12-39-26-32-47(51)56(48)55(39)40)60(42-30-24-38(25-31-42)36(3)4)50-19-11-17-46-44-15-6-8-21-54(44)62-58(46)50/h5-36H,1-4H3
InChIKeyZFVLNLWMKYVMTN-UHFFFAOYSA-N
MW801.00 g/mol
LogP17.57
Rot. Bonds8

About 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine (PubChem CID 129082364) has the molecular formula C58H44N2O2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine
PubChem CID129082364
Molecular FormulaC58H44N2O2
Molecular Weight801.00 g/mol
Exact Mass800.34
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine
SMILESCC(C)c1ccc(N(c2cc(N(c3ccc(C(C)C)cc3)c3cccc4c3oc3ccccc34)c3ccc4cccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H44N2O2/c1-35(2)37-22-28-41(29-23-37)59(49-18-10-16-45-43-14-5-7-20-53(43)61-57(45)49)51-34-52(48-33-27-40-13-9-12-39-26-32-47(51)56(48)55(39)40)60(42-30-24-38(25-31-42)36(3)4)50-19-11-17-46-44-15-6-8-21-54(44)62-58(46)50/h5-36H,1-4H3
InChIKeyZFVLNLWMKYVMTN-UHFFFAOYSA-N
XLogP17.57
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 517.57
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-propan-2-ylphenyl)pyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine (CID 129082364) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine is CC(C)c1ccc(N(c2cc(N(c3ccc(C(C)C)cc3)c3cccc4c3oc3ccccc34)c3ccc4cccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine?
The InChIKey is ZFVLNLWMKYVMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2O2/c1-35(2)37-22-28-41(29-23-37)59(49-18-10-16-45-43-14-5-7-20-53(43)61-57(45)49)51-34-52(48-33-27-40-13-9-12-39-26-32-47(51)56(48)55(39)40)60(42-30-24-38(25-31-42)36(3)4)50-19-11-17-46-44-15-6-8-21-54(44)62-58(46)50/h5-36H,1-4H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(4-propan-2-ylphenyl)pyrene-1,3-diamine has a molecular weight of 801.00 g/mol, XLogP of 17.57, 8 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-propan-2-ylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129082364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).