7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine

C62H50N2O2 — CID 122578950

About 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine

7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine (PubChem CID 122578950) has the molecular formula C62H50N2O2 and a molecular weight of 855.09 g/mol. Its IUPAC name is 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
• PubChem CID: 122578950
• Molecular Formula: C62H50N2O2
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.39
• IUPAC Name: 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(C)c(N(c2cc(N(c3cc(C)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4cc(C5CCCCC5)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C62H50N2O2/c1-37-24-26-39(3)53(32-37)63(51-20-12-18-47-45-16-8-10-22-57(45)65-61(47)51)55-36-56(50-31-29-43-35-44(41-14-6-5-7-15-41)34-42-28-30-49(55)60(50)59(42)43)64(54-33-38(2)25-27-40(54)4)52-21-13-19-48-46-17-9-11-23-58(46)66-62(48)52/h8-13,16-36,41H,5-7,14-15H2,1-4H3
• InChIKey: WAIIPIULUWIOPW-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	18.60
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-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine (CID 122578950) is 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine is Cc1ccc(C)c(N(c2cc(N(c3cc(C)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4cc(C5CCCCC5)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine?

The InChIKey is WAIIPIULUWIOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2O2/c1-37-24-26-39(3)53(32-37)63(51-20-12-18-47-45-16-8-10-22-57(45)65-61(47)51)55-36-56(50-31-29-43-35-44(41-14-6-5-7-15-41)34-42-28-30-49(55)60(50)59(42)43)64(54-33-38(2)25-27-40(54)4)52-21-13-19-48-46-17-9-11-23-58(46)66-62(48)52/h8-13,16-36,41H,5-7,14-15H2,1-4H3.

What are the key properties of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine?

7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine has a molecular weight of 855.09 g/mol, XLogP of 18.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122578950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).