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

C64H56N2O2 — CID 118929937

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

1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 118929937) has the molecular formula C64H56N2O2 and a molecular weight of 885.16 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
• PubChem CID: 118929937
• Molecular Formula: C64H56N2O2
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.43
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)c1ccc(N(c2ccc3c(C(C)C)cc4c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)ccc5c(C(C)C)cc2c3c54)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C64H56N2O2/c1-37(2)41-23-27-43(28-24-41)65(57-19-13-17-49-45-15-9-11-21-59(45)67-63(49)57)55-33-31-47-52(40(7)8)36-54-56(34-32-48-51(39(5)6)35-53(55)61(47)62(48)54)66(44-29-25-42(26-30-44)38(3)4)58-20-14-18-50-46-16-10-12-22-60(46)68-64(50)58/h9-40H,1-8H3
• InChIKey: ZNDMHCZOLWLXIK-UHFFFAOYSA-N
• XLogP: 19.82
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	19.82
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)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (CID 118929937) is 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is CC(C)c1ccc(N(c2ccc3c(C(C)C)cc4c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)ccc5c(C(C)C)cc2c3c54)c2cccc3c2oc2ccccc23)cc1.

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

The InChIKey is ZNDMHCZOLWLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2O2/c1-37(2)41-23-27-43(28-24-41)65(57-19-13-17-49-45-15-9-11-21-59(45)67-63(49)57)55-33-31-47-52(40(7)8)36-54-56(34-32-48-51(39(5)6)35-53(55)61(47)62(48)54)66(44-29-25-42(26-30-44)38(3)4)58-20-14-18-50-46-16-10-12-22-60(46)68-64(50)58/h9-40H,1-8H3.

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

1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 885.16 g/mol, XLogP of 19.82, 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)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 118929937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).