1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine

C80H72N2O2 — CID 171449199

About 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 171449199) has the molecular formula C80H72N2O2 and a molecular weight of 1093.47 g/mol. Its IUPAC name is 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine
• PubChem CID: 171449199
• Molecular Formula: C80H72N2O2
• Molecular Weight: 1093.47 g/mol
• Exact Mass: 1092.56
• IUPAC Name: 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(-c2cc(N(c3cc(C)ccc3C)c3cccc4c3oc3c(C(C)(C)C)cccc34)c3ccc4c(-c5cc(C)cc(C)c5)cc(N(c5cc(C)ccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5ccc2c3c45)c1
• InChI: InChI=1S/C80H72N2O2/c1-45-27-29-51(7)69(41-45)81(67-25-17-21-59-57-19-15-23-65(79(9,10)11)75(57)83-77(59)67)71-43-63(53-37-47(3)35-48(4)38-53)55-32-34-62-72(44-64(54-39-49(5)36-50(6)40-54)56-31-33-61(71)73(55)74(56)62)82(70-42-46(2)28-30-52(70)8)68-26-18-22-60-58-20-16-24-66(80(12,13)14)76(58)84-78(60)68/h15-44H,1-14H3
• InChIKey: TYNUOIZFDXEAEL-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.47
LogP ≤ 5	23.72
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(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine (CID 171449199) is 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine is Cc1cc(C)cc(-c2cc(N(c3cc(C)ccc3C)c3cccc4c3oc3c(C(C)(C)C)cccc34)c3ccc4c(-c5cc(C)cc(C)c5)cc(N(c5cc(C)ccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5ccc2c3c45)c1.

What is the InChIKey of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine?

The InChIKey is TYNUOIZFDXEAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72N2O2/c1-45-27-29-51(7)69(41-45)81(67-25-17-21-59-57-19-15-23-65(79(9,10)11)75(57)83-77(59)67)71-43-63(53-37-47(3)35-48(4)38-53)55-32-34-62-72(44-64(54-39-49(5)36-50(6)40-54)56-31-33-61(71)73(55)74(56)62)82(70-42-46(2)28-30-52(70)8)68-26-18-22-60-58-20-16-24-66(80(12,13)14)76(58)84-78(60)68/h15-44H,1-14H3.

What are the key properties of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 1093.47 g/mol, XLogP of 23.72, 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-bis(6-tert-butyldibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)-3,8-bis(3,5-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 171449199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).