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

C70H52N2O2 — CID 58461954

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

1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 58461954) has the molecular formula C70H52N2O2 and a molecular weight of 953.20 g/mol. Its IUPAC name is 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 58461954
• Molecular Formula: C70H52N2O2
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.40
• IUPAC Name: 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccccc2)c2cccc(-c3cccc4c3oc3ccccc34)c2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)c4ccc1c2c34
• InChI: InChI=1S/C70H52N2O2/c1-43(2)61-41-63(71(47-21-7-5-8-22-47)49-25-15-19-45(39-49)51-29-17-31-57-53-27-11-13-33-65(53)73-69(51)57)59-38-36-56-62(44(3)4)42-64(60-37-35-55(61)67(59)68(56)60)72(48-23-9-6-10-24-48)50-26-16-20-46(40-50)52-30-18-32-58-54-28-12-14-34-66(54)74-70(52)58/h5-44H,1-4H3
• InChIKey: GTRWKIOOLNOJBI-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-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 58461954) is 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccccc2)c2cccc(-c3cccc4c3oc3ccccc34)c2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)c4ccc1c2c34.

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

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

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

1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-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-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 58461954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).