1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

C70H52N2O2 — CID 164977006

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 164977006) has the molecular formula C70H52N2O2 and a molecular weight of 953.20 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-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(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 164977006
• Molecular Formula: C70H52N2O2
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.40
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc2c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)ccc3c(C(C)C)cc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc1c4c32
• InChI: InChI=1S/C70H52N2O2/c1-43(2)55-41-57-61(71(59-31-15-11-25-47(59)45-21-7-5-8-22-45)63-33-19-29-53-49-27-13-17-35-65(49)73-69(53)63)40-38-52-56(44(3)4)42-58-62(39-37-51(55)67(58)68(52)57)72(60-32-16-12-26-48(60)46-23-9-6-10-24-46)64-34-20-30-54-50-28-14-18-36-66(50)74-70(54)64/h5-44H,1-4H3
• InChIKey: XPHYYVBDEXNYQA-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	20.90
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(2-phenylphenyl)-4,9-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(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (CID 164977006) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-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(2-phenylphenyl)-4,9-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(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc2c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)ccc3c(C(C)C)cc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc1c4c32.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is XPHYYVBDEXNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N2O2/c1-43(2)55-41-57-61(71(59-31-15-11-25-47(59)45-21-7-5-8-22-45)63-33-19-29-53-49-27-13-17-35-65(49)73-69(53)63)40-38-52-56(44(3)4)42-58-62(39-37-51(55)67(58)68(52)57)72(60-32-16-12-26-48(60)46-23-9-6-10-24-46)64-34-20-30-54-50-28-14-18-36-66(50)74-70(54)64/h5-44H,1-4H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 953.20 g/mol, XLogP of 20.90, 10 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(2-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 164977006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).