1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine

C80H70N2O2 — CID 171434244

About 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine

1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine (PubChem CID 171434244) has the molecular formula C80H70N2O2 and a molecular weight of 1091.45 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine
• PubChem CID: 171434244
• Molecular Formula: C80H70N2O2
• Molecular Weight: 1091.45 g/mol
• Exact Mass: 1090.54
• IUPAC Name: 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2cccc(-c3ccc4oc5ccccc5c4c3)c2)c2cc(C3CCCCC3)cc(N(c3cccc(-c4ccc5oc6ccccc6c5c4)c3)c3ccccc3-c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C80H70N2O2/c1-79(2,3)61-40-34-54(35-41-61)67-26-10-14-30-73(67)81(63-24-18-22-56(46-63)58-38-44-77-71(50-58)69-28-12-16-32-75(69)83-77)65-48-60(53-20-8-7-9-21-53)49-66(52-65)82(74-31-15-11-27-68(74)55-36-42-62(43-37-55)80(4,5)6)64-25-19-23-57(47-64)59-39-45-78-72(51-59)70-29-13-17-33-76(70)84-78/h10-19,22-53H,7-9,20-21H2,1-6H3
• InChIKey: VIRCLLJHHWPDAM-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.45
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine (CID 171434244) is 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2cccc(-c3ccc4oc5ccccc5c4c3)c2)c2cc(C3CCCCC3)cc(N(c3cccc(-c4ccc5oc6ccccc6c5c4)c3)c3ccccc3-c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine?

The InChIKey is VIRCLLJHHWPDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N2O2/c1-79(2,3)61-40-34-54(35-41-61)67-26-10-14-30-73(67)81(63-24-18-22-56(46-63)58-38-44-77-71(50-58)69-28-12-16-32-75(69)83-77)65-48-60(53-20-8-7-9-21-53)49-66(52-65)82(74-31-15-11-27-68(74)55-36-42-62(43-37-55)80(4,5)6)64-25-19-23-57(47-64)59-39-45-78-72(51-59)70-29-13-17-33-76(70)84-78/h10-19,22-53H,7-9,20-21H2,1-6H3.

What are the key properties of 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine?

1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine has a molecular weight of 1091.45 g/mol, XLogP of 23.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).