1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine

C72H58N2O2 — CID 144918623

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine

1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 144918623) has the molecular formula C72H58N2O2 and a molecular weight of 983.27 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine
• PubChem CID: 144918623
• Molecular Formula: C72H58N2O2
• Molecular Weight: 983.27 g/mol
• Exact Mass: 982.45
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine
• SMILES: CCc1cc(C)c(-c2cccc3c2oc2c(N(c4cc(C)cc(C)c4)c4ccc5ccc6c(N(c7cc(C)cc(C)c7)c7cccc8c7OC7C(c9ccccc9)=CC=CC87)ccc7ccc4c5c76)cccc23)cc1C
• InChI: InChI=1S/C72H58N2O2/c1-8-48-40-47(7)62(41-46(48)6)59-21-13-20-56-58-23-15-25-66(72(58)76-70(56)59)74(53-38-44(4)35-45(5)39-53)64-33-29-51-26-30-60-63(32-28-50-27-31-61(64)68(51)67(50)60)73(52-36-42(2)34-43(3)37-52)65-24-14-22-57-55-19-12-18-54(69(55)75-71(57)65)49-16-10-9-11-17-49/h9-41,55,69H,8H2,1-7H3
• InChIKey: FJVCXARSACPWIS-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.27
LogP ≤ 5	20.00
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(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine (CID 144918623) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine is CCc1cc(C)c(-c2cccc3c2oc2c(N(c4cc(C)cc(C)c4)c4ccc5ccc6c(N(c7cc(C)cc(C)c7)c7cccc8c7OC7C(c9ccccc9)=CC=CC87)ccc7ccc4c5c76)cccc23)cc1C.

What is the InChIKey of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine?

The InChIKey is FJVCXARSACPWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2O2/c1-8-48-40-47(7)62(41-46(48)6)59-21-13-20-56-58-23-15-25-66(72(58)76-70(56)59)74(53-38-44(4)35-45(5)39-53)64-33-29-51-26-30-60-63(32-28-50-27-31-61(64)68(51)67(50)60)73(52-36-42(2)34-43(3)37-52)65-24-14-22-57-55-19-12-18-54(69(55)75-71(57)65)49-16-10-9-11-17-49/h9-41,55,69H,8H2,1-7H3.

What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine?

1-N,6-N-bis(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 983.27 g/mol, XLogP of 20.00, 9 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(3,5-dimethylphenyl)-1-N-[6-(4-ethyl-2,5-dimethylphenyl)dibenzofuran-4-yl]-6-N-(6-phenyl-5a,9a-dihydrodibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).