1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

C66H44F4N2O2 — CID 58322362

IUPAC1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H44F4N2O2/c1-73-51-27-23-47(24-28-51)71(49-37-43(53-11-3-7-15-59(53)67)35-44(38-49)54-12-4-8-16-60(54)68)63-33-21-41-20-32-58-64(34-22-42-19-31-57(63)65(41)66(42)58)72(48-25-29-52(74-2)30-26-48)50-39-45(55-13-5-9-17-61(55)69)36-46(40-50)56-14-6-10-18-62(56)70/h3-40H,1-2H3
InChIKeyWQYZEUFMKUGQOO-UHFFFAOYSA-N
MW973.08 g/mol
LogP18.77
Rot. Bonds12

About 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (PubChem CID 58322362) has the molecular formula C66H44F4N2O2 and a molecular weight of 973.08 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
PubChem CID58322362
Molecular FormulaC66H44F4N2O2
Molecular Weight973.08 g/mol
Exact Mass972.33
IUPAC Name1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H44F4N2O2/c1-73-51-27-23-47(24-28-51)71(49-37-43(53-11-3-7-15-59(53)67)35-44(38-49)54-12-4-8-16-60(54)68)63-33-21-41-20-32-58-64(34-22-42-19-31-57(63)65(41)66(42)58)72(48-25-29-52(74-2)30-26-48)50-39-45(55-13-5-9-17-61(55)69)36-46(40-50)56-14-6-10-18-62(56)70/h3-40H,1-2H3
InChIKeyWQYZEUFMKUGQOO-UHFFFAOYSA-N
XLogP18.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.08
LogP ≤ 518.77
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-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (CID 58322362) is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is COc1ccc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The InChIKey is WQYZEUFMKUGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F4N2O2/c1-73-51-27-23-47(24-28-51)71(49-37-43(53-11-3-7-15-59(53)67)35-44(38-49)54-12-4-8-16-60(54)68)63-33-21-41-20-32-58-64(34-22-42-19-31-57(63)65(41)66(42)58)72(48-25-29-52(74-2)30-26-48)50-39-45(55-13-5-9-17-61(55)69)36-46(40-50)56-14-6-10-18-62(56)70/h3-40H,1-2H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine has a molecular weight of 973.08 g/mol, XLogP of 18.77, 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-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).