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

C68H50F2N2 — CID 58322385

IUPAC1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
SMILESCc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3ccccc3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6ccccc6F)ccc6ccc3c4c65)c2)c1
InChIInChI=1S/C68H50F2N2/c1-43-13-9-17-49(33-43)53-37-54(50-18-10-14-44(2)34-50)40-57(39-53)71(65-23-7-5-21-61(65)69)63-31-27-47-26-30-60-64(32-28-48-25-29-59(63)67(47)68(48)60)72(66-24-8-6-22-62(66)70)58-41-55(51-19-11-15-45(3)35-51)38-56(42-58)52-20-12-16-46(4)36-52/h5-42H,1-4H3
InChIKeyHQEXIUZMLCNIPY-UHFFFAOYSA-N
MW933.16 g/mol
LogP19.70
Rot. Bonds10

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

1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine (PubChem CID 58322385) has the molecular formula C68H50F2N2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
PubChem CID58322385
Molecular FormulaC68H50F2N2
Molecular Weight933.16 g/mol
Exact Mass932.39
IUPAC Name1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
SMILESCc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3ccccc3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6ccccc6F)ccc6ccc3c4c65)c2)c1
InChIInChI=1S/C68H50F2N2/c1-43-13-9-17-49(33-43)53-37-54(50-18-10-14-44(2)34-50)40-57(39-53)71(65-23-7-5-21-61(65)69)63-31-27-47-26-30-60-64(32-28-48-25-29-59(63)67(47)68(48)60)72(66-24-8-6-22-62(66)70)58-41-55(51-19-11-15-45(3)35-51)38-56(42-58)52-20-12-16-46(4)36-52/h5-42H,1-4H3
InChIKeyHQEXIUZMLCNIPY-UHFFFAOYSA-N
XLogP19.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.16
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine (CID 58322385) is 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine is Cc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3ccccc3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6ccccc6F)ccc6ccc3c4c65)c2)c1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine?
The InChIKey is HQEXIUZMLCNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50F2N2/c1-43-13-9-17-49(33-43)53-37-54(50-18-10-14-44(2)34-50)40-57(39-53)71(65-23-7-5-21-61(65)69)63-31-27-47-26-30-60-64(32-28-48-25-29-59(63)67(47)68(48)60)72(66-24-8-6-22-62(66)70)58-41-55(51-19-11-15-45(3)35-51)38-56(42-58)52-20-12-16-46(4)36-52/h5-42H,1-4H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine has a molecular weight of 933.16 g/mol, XLogP of 19.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).