1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

C73H60F2N2 — CID 90429094

About 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 90429094) has the molecular formula C73H60F2N2 and a molecular weight of 1013.35 g/mol. Its IUPAC name is 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• PubChem CID: 90429094
• Molecular Formula: C73H60F2N2
• Molecular Weight: 1013.35 g/mol
• Exact Mass: 1012.54
• IUPAC Name: 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(-c3c(C)cccc3C)c(-c3c(C)cccc3C)cc2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(C)cc(-c6c(C)cccc6C)c(-c6c(C)cccc6C)c5F)ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C73H60F2N2/c1-43-20-16-21-44(2)65(43)58-41-61(74)64(42-59(58)66-45(3)22-17-23-46(66)4)76(54-28-12-10-13-29-54)62-38-34-52-33-37-57-63(39-35-53-32-36-56(62)69(52)70(53)57)77(55-30-14-11-15-31-55)73-51(9)40-60(67-47(5)24-18-25-48(67)6)71(72(73)75)68-49(7)26-19-27-50(68)8/h10-42H,1-9H3/i10D,11D,12D,13D,14D,15D,28D,29D,30D,31D
• InChIKey: HRNZKAZDYALKKK-DVOKGBBYSA-N
• XLogP: 21.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.35
LogP ≤ 5	21.25
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-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 90429094) is 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2cc(-c3c(C)cccc3C)c(-c3c(C)cccc3C)cc2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(C)cc(-c6c(C)cccc6C)c(-c6c(C)cccc6C)c5F)ccc5ccc2c3c54)c([2H])c1[2H].

What is the InChIKey of 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The InChIKey is HRNZKAZDYALKKK-DVOKGBBYSA-N. The full InChI is InChI=1S/C73H60F2N2/c1-43-20-16-21-44(2)65(43)58-41-61(74)64(42-59(58)66-45(3)22-17-23-46(66)4)76(54-28-12-10-13-29-54)62-38-34-52-33-37-57-63(39-35-53-32-36-56(62)69(52)70(53)57)77(55-30-14-11-15-31-55)73-51(9)40-60(67-47(5)24-18-25-48(67)6)71(72(73)75)68-49(7)26-19-27-50(68)8/h10-42H,1-9H3/i10D,11D,12D,13D,14D,15D,28D,29D,30D,31D.

What are the key properties of 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 1013.35 g/mol, XLogP of 21.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 90429094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).