3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine

C66H56N2O2 — CID 121274506

About 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine

3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 121274506) has the molecular formula C66H56N2O2 and a molecular weight of 909.19 g/mol. Its IUPAC name is 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
• PubChem CID: 121274506
• Molecular Formula: C66H56N2O2
• Molecular Weight: 909.19 g/mol
• Exact Mass: 908.43
• IUPAC Name: 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(C)c(N(c2cc(C3CCCC3)c3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)cc(C5CCCC5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C66H56N2O2/c1-39-27-29-41(3)57(35-39)67(55-23-13-21-49-45-19-9-11-25-61(45)69-65(49)55)59-37-53(43-15-5-6-16-43)47-32-34-52-60(38-54(44-17-7-8-18-44)48-31-33-51(59)63(47)64(48)52)68(58-36-40(2)28-30-42(58)4)56-24-14-22-50-46-20-10-12-26-62(46)70-66(50)56/h9-14,19-38,43-44H,5-8,15-18H2,1-4H3
• InChIKey: TXCPAHWRVKAALM-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.19
LogP ≤ 5	19.87
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 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine (CID 121274506) is 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine is Cc1ccc(C)c(N(c2cc(C3CCCC3)c3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)cc(C5CCCC5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)c1.

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

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

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

3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 909.19 g/mol, XLogP of 19.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 121274506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).