1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine

C66H60N2O2 — CID 147437916

About 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine

1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 147437916) has the molecular formula C66H60N2O2 and a molecular weight of 913.22 g/mol. Its IUPAC name is 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine
• PubChem CID: 147437916
• Molecular Formula: C66H60N2O2
• Molecular Weight: 913.22 g/mol
• Exact Mass: 912.47
• IUPAC Name: 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(C(C)(C)C)cc1N(c1ccc2ccc3c(N(c4cc(C(C)(C)C)ccc4C)c4c(C)ccc5c4oc4c(C)cccc45)ccc4ccc1c2c43)c1c(C)ccc2c1oc1c(C)cccc12
• InChI: InChI=1S/C66H60N2O2/c1-37-19-27-45(65(7,8)9)35-55(37)67(59-39(3)21-29-49-47-17-13-15-41(5)61(47)69-63(49)59)53-33-25-43-24-32-52-54(34-26-44-23-31-51(53)57(43)58(44)52)68(56-36-46(66(10,11)12)28-20-38(56)2)60-40(4)22-30-50-48-18-14-16-42(6)62(48)70-64(50)60/h13-36H,1-12H3
• InChIKey: DVQLMMAWHBZATI-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.22
LogP ≤ 5	19.77
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(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine (CID 147437916) is 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine is Cc1ccc(C(C)(C)C)cc1N(c1ccc2ccc3c(N(c4cc(C(C)(C)C)ccc4C)c4c(C)ccc5c4oc4c(C)cccc45)ccc4ccc1c2c43)c1c(C)ccc2c1oc1c(C)cccc12.

What is the InChIKey of 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine?

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

What are the key properties of 1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine?

1-N,6-N-bis(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 913.22 g/mol, XLogP of 19.77, 6 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(5-tert-butyl-2-methylphenyl)-1-N,6-N-bis(3,6-dimethyldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 147437916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).