1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine

C87H88F2N2 — CID 59357765

About 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 59357765) has the molecular formula C87H88F2N2 and a molecular weight of 1199.67 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine
• PubChem CID: 59357765
• Molecular Formula: C87H88F2N2
• Molecular Weight: 1199.67 g/mol
• Exact Mass: 1198.69
• IUPAC Name: 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)c1ccccc1N(c1c(F)cc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1)c1ccc2ccc3c(N(c4ccccc4C(C)(C)C)c4c(F)cc(-c5ccc(C(C)(C)C)cc5)cc4-c4ccc(C(C)(C)C)cc4)ccc4ccc1c2c43
• InChI: InChI=1S/C87H88F2N2/c1-54(2)67-22-18-20-24-75(67)90(81-70(57-30-42-65(43-31-57)85(9,10)11)50-61(52-73(81)88)55-26-38-63(39-27-55)83(3,4)5)76-48-36-59-35-47-69-77(49-37-60-34-46-68(76)79(59)80(60)69)91(78-25-21-19-23-72(78)87(15,16)17)82-71(58-32-44-66(45-33-58)86(12,13)14)51-62(53-74(82)89)56-28-40-64(41-29-56)84(6,7)8/h18-54H,1-17H3
• InChIKey: RENRJJSVMAPZIM-UHFFFAOYSA-N
• XLogP: 26.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.67
LogP ≤ 5	26.08
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[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine (CID 59357765) is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine is CC(C)c1ccccc1N(c1c(F)cc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1)c1ccc2ccc3c(N(c4ccccc4C(C)(C)C)c4c(F)cc(-c5ccc(C(C)(C)C)cc5)cc4-c4ccc(C(C)(C)C)cc4)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine?

The InChIKey is RENRJJSVMAPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H88F2N2/c1-54(2)67-22-18-20-24-75(67)90(81-70(57-30-42-65(43-31-57)85(9,10)11)50-61(52-73(81)88)55-26-38-63(39-27-55)83(3,4)5)76-48-36-59-35-47-69-77(49-37-60-34-46-68(76)79(59)80(60)69)91(78-25-21-19-23-72(78)87(15,16)17)82-71(58-32-44-66(45-33-58)86(12,13)14)51-62(53-74(82)89)56-28-40-64(41-29-56)84(6,7)8/h18-54H,1-17H3.

What are the key properties of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 1199.67 g/mol, XLogP of 26.08, 11 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[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59357765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).