1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C66H46F2N2O2 — CID 158875672

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 158875672) has the molecular formula C66H46F2N2O2 and a molecular weight of 937.10 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 158875672
• Molecular Formula: C66H46F2N2O2
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.35
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccc(F)c3ccccc23)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(F)c5ccccc45)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C66H46F2N2O2/c1-37(2)51-35-59(69(55-33-31-53(67)39-15-5-7-17-41(39)55)57-23-13-21-47-43-19-9-11-25-61(43)71-65(47)57)49-30-28-46-52(38(3)4)36-60(50-29-27-45(51)63(49)64(46)50)70(56-34-32-54(68)40-16-6-8-18-42(40)56)58-24-14-22-48-44-20-10-12-26-62(44)72-66(48)58/h5-38H,1-4H3
• InChIKey: NHFKONNATZCZMV-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.10
LogP ≤ 5	20.15
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)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 158875672) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc(F)c3ccccc23)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(F)c5ccccc45)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

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

The InChIKey is NHFKONNATZCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F2N2O2/c1-37(2)51-35-59(69(55-33-31-53(67)39-15-5-7-17-41(39)55)57-23-13-21-47-43-19-9-11-25-61(43)71-65(47)57)49-30-28-46-52(38(3)4)36-60(50-29-27-45(51)63(49)64(46)50)70(56-34-32-54(68)40-16-6-8-18-42(40)56)58-24-14-22-48-44-20-10-12-26-62(44)72-66(48)58/h5-38H,1-4H3.

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 937.10 g/mol, XLogP of 20.15, 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)-1-N,6-N-bis(4-fluoronaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 158875672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).