1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine

C68H46F6N2O2 — CID 166909932

About 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine (PubChem CID 166909932) has the molecular formula C68H46F6N2O2 and a molecular weight of 1037.12 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine
• PubChem CID: 166909932
• Molecular Formula: C68H46F6N2O2
• Molecular Weight: 1037.12 g/mol
• Exact Mass: 1036.35
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2cc(C(F)(F)F)c3ccccc3c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4cc(C(F)(F)F)c5ccccc5c4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C68H46F6N2O2/c1-37(2)53-35-59(75(41-31-39-15-5-7-17-43(39)55(33-41)67(69,70)71)57-23-13-21-49-45-19-9-11-25-61(45)77-65(49)57)51-30-28-48-54(38(3)4)36-60(52-29-27-47(53)63(51)64(48)52)76(42-32-40-16-6-8-18-44(40)56(34-42)68(72,73)74)58-24-14-22-50-46-20-10-12-26-62(46)78-66(50)58/h5-38H,1-4H3
• InChIKey: SLCBCMMAWOOUMF-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.12
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine (CID 166909932) is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine is CC(C)c1cc(N(c2cc(C(F)(F)F)c3ccccc3c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4cc(C(F)(F)F)c5ccccc5c4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine?

The InChIKey is SLCBCMMAWOOUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46F6N2O2/c1-37(2)53-35-59(75(41-31-39-15-5-7-17-43(39)55(33-41)67(69,70)71)57-23-13-21-49-45-19-9-11-25-61(45)77-65(49)57)51-30-28-48-54(38(3)4)36-60(52-29-27-47(53)63(51)64(48)52)76(42-32-40-16-6-8-18-44(40)56(34-42)68(72,73)74)58-24-14-22-50-46-20-10-12-26-62(46)78-66(50)58/h5-38H,1-4H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine has a molecular weight of 1037.12 g/mol, XLogP of 21.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine is sourced from PubChem (CID 166909932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).