1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C72H58F2N2 — CID 59357816

About 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357816) has the molecular formula C72H58F2N2 and a molecular weight of 989.27 g/mol. Its IUPAC name is 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59357816
• Molecular Formula: C72H58F2N2
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.46
• IUPAC Name: 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7cc(C)cc(C)c7)c6-c6cc(C)cc(C)c6)ccc6ccc3c4c65)c2-c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C72H58F2N2/c1-43-31-44(2)36-53(35-43)59-25-27-63(73)71(69(59)55-39-47(5)33-48(6)40-55)75(57-15-11-9-12-16-57)65-29-21-51-20-24-62-66(30-22-52-19-23-61(65)67(51)68(52)62)76(58-17-13-10-14-18-58)72-64(74)28-26-60(54-37-45(3)32-46(4)38-54)70(72)56-41-49(7)34-50(8)42-56/h9-42H,1-8H3
• InChIKey: MBKQQTKVMFBCKL-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.27
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357816) is 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cc(C)cc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7cc(C)cc(C)c7)c6-c6cc(C)cc(C)c6)ccc6ccc3c4c65)c2-c2cc(C)cc(C)c2)c1.

What is the InChIKey of 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is MBKQQTKVMFBCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58F2N2/c1-43-31-44(2)36-53(35-43)59-25-27-63(73)71(69(59)55-39-47(5)33-48(6)40-55)75(57-15-11-9-12-16-57)65-29-21-51-20-24-62-66(30-22-52-19-23-61(65)67(51)68(52)62)76(58-17-13-10-14-18-58)72-64(74)28-26-60(54-37-45(3)32-46(4)38-54)70(72)56-41-49(7)34-50(8)42-56/h9-42H,1-8H3.

What are the key properties of 1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 989.27 g/mol, XLogP of 20.94, 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[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).