7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine

C64H56N2O2 — CID 122578935

About 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine (PubChem CID 122578935) has the molecular formula C64H56N2O2 and a molecular weight of 885.16 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
• PubChem CID: 122578935
• Molecular Formula: C64H56N2O2
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.43
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
• SMILES: CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)cc(N(c4ccccc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)c4ccc(c1)c2c34
• InChI: InChI=1S/C64H56N2O2/c1-62(2,3)41-36-39-32-34-48-54(65(42-20-12-10-13-21-42)52-30-18-26-46-44-24-16-28-50(63(4,5)6)58(44)67-60(46)52)38-55(49-35-33-40(37-41)56(39)57(48)49)66(43-22-14-11-15-23-43)53-31-19-27-47-45-25-17-29-51(64(7,8)9)59(45)68-61(47)53/h10-38H,1-9H3
• InChIKey: AYQAAGQLPCNCEI-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	19.21
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 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine (CID 122578935) is 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)cc(N(c4ccccc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)c4ccc(c1)c2c34.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine?

The InChIKey is AYQAAGQLPCNCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2O2/c1-62(2,3)41-36-39-32-34-48-54(65(42-20-12-10-13-21-42)52-30-18-26-46-44-24-16-28-50(63(4,5)6)58(44)67-60(46)52)38-55(49-35-33-40(37-41)56(39)57(48)49)66(43-22-14-11-15-23-43)53-31-19-27-47-45-25-17-29-51(64(7,8)9)59(45)68-61(47)53/h10-38H,1-9H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine has a molecular weight of 885.16 g/mol, XLogP of 19.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine is sourced from PubChem (CID 122578935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).