1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane

C70H68N2O2 — CID 144918646

About 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane

1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane (PubChem CID 144918646) has the molecular formula C70H68N2O2 and a molecular weight of 969.33 g/mol. Its IUPAC name is 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
• PubChem CID: 144918646
• Molecular Formula: C70H68N2O2
• Molecular Weight: 969.33 g/mol
• Exact Mass: 968.53
• IUPAC Name: 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
• SMILES: CC.CC.Cc1ccc(N(c2ccc3ccc4c(N(c5ccc(C)cc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C4CCCCC4)cccc23)cc1
• InChI: InChI=1S/C66H56N2O2.2C2H6/c1-41-25-33-47(34-26-41)67(59-23-11-21-53-51-19-9-17-49(63(51)69-65(53)59)43-13-5-3-6-14-43)57-39-31-45-30-38-56-58(40-32-46-29-37-55(57)61(45)62(46)56)68(48-35-27-42(2)28-36-48)60-24-12-22-54-52-20-10-18-50(64(52)70-66(54)60)44-15-7-4-8-16-44;2*1-2/h9-12,17-40,43-44H,3-8,13-16H2,1-2H3;2*1-2H3
• InChIKey: LSOQEACADVHVKJ-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.33
LogP ≤ 5	22.09
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-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane?

The IUPAC name of 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane (CID 144918646) is 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane.

What is the SMILES notation for 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane?

The canonical SMILES for 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane is CC.CC.Cc1ccc(N(c2ccc3ccc4c(N(c5ccc(C)cc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C4CCCCC4)cccc23)cc1.

What is the InChIKey of 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane?

The InChIKey is LSOQEACADVHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N2O2.2C2H6/c1-41-25-33-47(34-26-41)67(59-23-11-21-53-51-19-9-17-49(63(51)69-65(53)59)43-13-5-3-6-14-43)57-39-31-45-30-38-56-58(40-32-46-29-37-55(57)61(45)62(46)56)68(48-35-27-42(2)28-36-48)60-24-12-22-54-52-20-10-18-50(64(52)70-66(54)60)44-15-7-4-8-16-44;2*1-2/h9-12,17-40,43-44H,3-8,13-16H2,1-2H3;2*1-2H3.

What are the key properties of 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane?

1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane has a molecular weight of 969.33 g/mol, XLogP of 22.09, 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-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane is sourced from PubChem (CID 144918646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).