7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine

C60H46F6N2 — CID 129074075

About 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine (PubChem CID 129074075) has the molecular formula C60H46F6N2 and a molecular weight of 909.03 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine
• PubChem CID: 129074075
• Molecular Formula: C60H46F6N2
• Molecular Weight: 909.03 g/mol
• Exact Mass: 908.36
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1ccccc1C(F)(F)F)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2ccccc2C(F)(F)F)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C60H46F6N2/c1-37-24-26-41(39-16-8-6-9-17-39)34-52(37)67(50-22-14-12-20-48(50)59(61,62)63)54-36-55(47-31-29-44-33-45(58(3,4)5)32-43-28-30-46(54)57(47)56(43)44)68(51-23-15-13-21-49(51)60(64,65)66)53-35-42(27-25-38(53)2)40-18-10-7-11-19-40/h6-36H,1-5H3
• InChIKey: CHXMJRKUGNAQSO-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.03
LogP ≤ 5	18.81
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 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine (CID 129074075) is 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine is Cc1ccc(-c2ccccc2)cc1N(c1ccccc1C(F)(F)F)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2ccccc2C(F)(F)F)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine?

The InChIKey is CHXMJRKUGNAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F6N2/c1-37-24-26-41(39-16-8-6-9-17-39)34-52(37)67(50-22-14-12-20-48(50)59(61,62)63)54-36-55(47-31-29-44-33-45(58(3,4)5)32-43-28-30-46(54)57(47)56(43)44)68(51-23-15-13-21-49(51)60(64,65)66)53-35-42(27-25-38(53)2)40-18-10-7-11-19-40/h6-36H,1-5H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine has a molecular weight of 909.03 g/mol, XLogP of 18.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine is sourced from PubChem (CID 129074075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).