1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C73H61FN2 — CID 59357726

About 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357726) has the molecular formula C73H61FN2 and a molecular weight of 985.30 g/mol. Its IUPAC name is 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59357726
• Molecular Formula: C73H61FN2
• Molecular Weight: 985.30 g/mol
• Exact Mass: 984.48
• IUPAC Name: 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(C)c(-c2cc(C)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7cc(C)ccc7C)c(-c7cc(C)ccc7C)cc6F)ccc6ccc3c4c65)cc2-c2cc(C)ccc2C)c1
• InChI: InChI=1S/C73H61FN2/c1-44-20-24-48(5)59(36-44)63-40-52(9)70(42-65(63)61-38-46(3)22-26-50(61)7)75(55-16-12-10-13-17-55)68-34-30-53-29-33-58-69(35-31-54-28-32-57(68)72(53)73(54)58)76(56-18-14-11-15-19-56)71-43-66(62-39-47(4)23-27-51(62)8)64(41-67(71)74)60-37-45(2)21-25-49(60)6/h10-43H,1-9H3
• InChIKey: RAHQQXNBPYSCQX-UHFFFAOYSA-N
• XLogP: 21.11
• 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	985.30
LogP ≤ 5	21.11
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-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357726) is 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(C)c(-c2cc(C)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7cc(C)ccc7C)c(-c7cc(C)ccc7C)cc6F)ccc6ccc3c4c65)cc2-c2cc(C)ccc2C)c1.

What is the InChIKey of 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is RAHQQXNBPYSCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H61FN2/c1-44-20-24-48(5)59(36-44)63-40-52(9)70(42-65(63)61-38-46(3)22-26-50(61)7)75(55-16-12-10-13-17-55)68-34-30-53-29-33-58-69(35-31-54-28-32-57(68)72(53)73(54)58)76(56-18-14-11-15-19-56)71-43-66(62-39-47(4)23-27-51(62)8)64(41-67(71)74)60-37-45(2)21-25-49(60)6/h10-43H,1-9H3.

What are the key properties of 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 985.30 g/mol, XLogP of 21.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).