1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine

C52H38F2N2 — CID 153440201

About 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (PubChem CID 153440201) has the molecular formula C52H38F2N2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
• PubChem CID: 153440201
• Molecular Formula: C52H38F2N2
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.30
• IUPAC Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc2ccc(C)c(N(c3ccc(F)cc3)c3ccc4ccc5c(N(c6ccc(F)cc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1
• InChI: InChI=1S/C52H38F2N2/c1-31-5-9-35-11-7-33(3)51(45(35)29-31)55(41-21-17-39(53)18-22-41)47-27-15-37-14-26-44-48(28-16-38-13-25-43(47)49(37)50(38)44)56(42-23-19-40(54)20-24-42)52-34(4)8-12-36-10-6-32(2)30-46(36)52/h5-30H,1-4H3
• InChIKey: BTMWJMVQMJXGDH-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	15.34
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(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (CID 153440201) is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is Cc1ccc2ccc(C)c(N(c3ccc(F)cc3)c3ccc4ccc5c(N(c6ccc(F)cc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1.

What is the InChIKey of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

The InChIKey is BTMWJMVQMJXGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F2N2/c1-31-5-9-35-11-7-33(3)51(45(35)29-31)55(41-21-17-39(53)18-22-41)47-27-15-37-14-26-44-48(28-16-38-13-25-43(47)49(37)50(38)44)56(42-23-19-40(54)20-24-42)52-34(4)8-12-36-10-6-32(2)30-46(36)52/h5-30H,1-4H3.

What are the key properties of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine has a molecular weight of 728.89 g/mol, XLogP of 15.34, 6 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(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 153440201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).