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

C66H44F4N2O2 — CID 58322241

IUPAC1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cccc(F)c6)cc(-c6cccc(F)c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H44F4N2O2/c1-73-59-23-19-55(20-24-59)71(57-37-47(43-7-3-11-51(67)33-43)31-48(38-57)44-8-4-12-52(68)34-44)63-29-17-41-16-28-62-64(30-18-42-15-27-61(63)65(41)66(42)62)72(56-21-25-60(74-2)26-22-56)58-39-49(45-9-5-13-53(69)35-45)32-50(40-58)46-10-6-14-54(70)36-46/h3-40H,1-2H3
InChIKeyYEGWQHKQQLQVHN-UHFFFAOYSA-N
MW973.08 g/mol
LogP18.77
Rot. Bonds12

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

1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (PubChem CID 58322241) 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(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
PubChem CID58322241
Molecular FormulaC66H44F4N2O2
Molecular Weight973.08 g/mol
Exact Mass972.33
IUPAC Name1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cccc(F)c6)cc(-c6cccc(F)c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H44F4N2O2/c1-73-59-23-19-55(20-24-59)71(57-37-47(43-7-3-11-51(67)33-43)31-48(38-57)44-8-4-12-52(68)34-44)63-29-17-41-16-28-62-64(30-18-42-15-27-61(63)65(41)66(42)62)72(56-21-25-60(74-2)26-22-56)58-39-49(45-9-5-13-53(69)35-45)32-50(40-58)46-10-6-14-54(70)36-46/h3-40H,1-2H3
InChIKeyYEGWQHKQQLQVHN-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(3-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(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (CID 58322241) is 1-N,6-N-bis[3,5-bis(3-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(3-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(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is COc1ccc(N(c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cccc(F)c6)cc(-c6cccc(F)c6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The InChIKey is YEGWQHKQQLQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F4N2O2/c1-73-59-23-19-55(20-24-59)71(57-37-47(43-7-3-11-51(67)33-43)31-48(38-57)44-8-4-12-52(68)34-44)63-29-17-41-16-28-62-64(30-18-42-15-27-61(63)65(41)66(42)62)72(56-21-25-60(74-2)26-22-56)58-39-49(45-9-5-13-53(69)35-45)32-50(40-58)46-10-6-14-54(70)36-46/h3-40H,1-2H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(3-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(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).