ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C42H34F2N2 — CID 144777503

About ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 144777503) has the molecular formula C42H34F2N2 and a molecular weight of 604.74 g/mol. Its IUPAC name is ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 144777503
• Molecular Formula: C42H34F2N2
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.27
• IUPAC Name: ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: CC.FC1=C(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5F)ccc5ccc2c3c54)C=CCC1
• InChI: InChI=1S/C40H28F2N2.C2H6/c41-33-15-7-9-17-37(33)43(29-11-3-1-4-12-29)35-25-21-27-20-24-32-36(26-22-28-19-23-31(35)39(27)40(28)32)44(30-13-5-2-6-14-30)38-18-10-8-16-34(38)42;1-2/h1-7,9-15,17-26H,8,16H2;1-2H3
• InChIKey: BFCXDCSQCDUYLY-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	12.89
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 ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 144777503) is ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is CC.FC1=C(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5F)ccc5ccc2c3c54)C=CCC1.

What is the InChIKey of ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is BFCXDCSQCDUYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F2N2.C2H6/c41-33-15-7-9-17-37(33)43(29-11-3-1-4-12-29)35-25-21-27-20-24-32-36(26-22-28-19-23-31(35)39(27)40(28)32)44(30-13-5-2-6-14-30)38-18-10-8-16-34(38)42;1-2/h1-7,9-15,17-26H,8,16H2;1-2H3.

What are the key properties of ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 604.74 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 144777503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).