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

C66H60N2O2 — CID 149200225

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

1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 149200225) has the molecular formula C66H60N2O2 and a molecular weight of 913.22 g/mol. Its IUPAC name is 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 149200225
• Molecular Formula: C66H60N2O2
• Molecular Weight: 913.22 g/mol
• Exact Mass: 912.47
• IUPAC Name: 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5c(C)ccc6c5oc5c(C)cccc56)cc(C(C)C)c5ccc2c3c54)c2c(C)ccc3c2oc2c(C)cccc23)c1
• InChI: InChI=1S/C66H60N2O2/c1-35(2)55-33-57(67(45-29-37(5)27-38(6)30-45)61-41(9)19-21-51-49-17-13-15-43(11)63(49)69-65(51)61)53-26-24-48-56(36(3)4)34-58(54-25-23-47(55)59(53)60(48)54)68(46-31-39(7)28-40(8)32-46)62-42(10)20-22-52-50-18-14-16-44(12)64(50)70-66(52)62/h13-36H,1-12H3
• InChIKey: XENWJJJTBXWUQG-UHFFFAOYSA-N
• XLogP: 20.04
• 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	913.22
LogP ≤ 5	20.04
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(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 149200225) is 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cc(C)cc(N(c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5c(C)ccc6c5oc5c(C)cccc56)cc(C(C)C)c5ccc2c3c54)c2c(C)ccc3c2oc2c(C)cccc23)c1.

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

The InChIKey is XENWJJJTBXWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N2O2/c1-35(2)55-33-57(67(45-29-37(5)27-38(6)30-45)61-41(9)19-21-51-49-17-13-15-43(11)63(49)69-65(51)61)53-26-24-48-56(36(3)4)34-58(54-25-23-47(55)59(53)60(48)54)68(46-31-39(7)28-40(8)32-46)62-42(10)20-22-52-50-18-14-16-44(12)64(50)70-66(52)62/h13-36H,1-12H3.

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

1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 913.22 g/mol, XLogP of 20.04, 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(3,6-dimethyldibenzofuran-4-yl)-1-N,6-N-bis(3,5-dimethylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 149200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).