1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C72H58F2N2 — CID 59358019

About 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59358019) has the molecular formula C72H58F2N2 and a molecular weight of 989.27 g/mol. Its IUPAC name is 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59358019
• Molecular Formula: C72H58F2N2
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.46
• IUPAC Name: 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1cccc(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(-c7cccc(C)c7C)c(-c7cccc(C)c7C)c6F)ccc6ccc3c4c65)c(F)c2-c2cccc(C)c2C)c1C
• InChI: InChI=1S/C72H58F2N2/c1-43-19-15-27-55(47(43)5)59-37-41-65(71(73)69(59)57-29-17-21-45(3)49(57)7)75(53-23-11-9-12-24-53)63-39-33-51-32-36-62-64(40-34-52-31-35-61(63)67(51)68(52)62)76(54-25-13-10-14-26-54)66-42-38-60(56-28-16-20-44(2)48(56)6)70(72(66)74)58-30-18-22-46(4)50(58)8/h9-42H,1-8H3
• InChIKey: YHPMDQGACORWMZ-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[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59358019) is 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cccc(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(-c7cccc(C)c7C)c(-c7cccc(C)c7C)c6F)ccc6ccc3c4c65)c(F)c2-c2cccc(C)c2C)c1C.

What is the InChIKey of 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

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

What are the key properties of 1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis[3,4-bis(2,3-dimethylphenyl)-2-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[3,4-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).