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

C66H60N2O2 — CID 146923994

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

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 146923994) has the molecular formula C66H60N2O2 and a molecular weight of 913.22 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 146923994
• Molecular Formula: C66H60N2O2
• Molecular Weight: 913.22 g/mol
• Exact Mass: 912.47
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CCc1ccc2c(oc3ccccc32)c1N(c1cc(C)cc(C)c1)c1cc(C(C)C)c2ccc3c(N(c4cc(C)cc(C)c4)c4c(CC)ccc5c4oc4ccccc45)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C66H60N2O2/c1-11-43-21-23-51-47-17-13-15-19-59(47)69-65(51)63(43)67(45-31-39(7)29-40(8)32-45)57-35-55(37(3)4)49-26-28-54-58(36-56(38(5)6)50-25-27-53(57)61(49)62(50)54)68(46-33-41(9)30-42(10)34-46)64-44(12-2)22-24-52-48-18-14-16-20-60(48)70-66(52)64/h13-38H,11-12H2,1-10H3
• InChIKey: ADSMWTXLKXMIRP-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.22
LogP ≤ 5	19.93
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(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 146923994) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CCc1ccc2c(oc3ccccc32)c1N(c1cc(C)cc(C)c1)c1cc(C(C)C)c2ccc3c(N(c4cc(C)cc(C)c4)c4c(CC)ccc5c4oc4ccccc45)cc(C(C)C)c4ccc1c2c43.

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

The InChIKey is ADSMWTXLKXMIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N2O2/c1-11-43-21-23-51-47-17-13-15-19-59(47)69-65(51)63(43)67(45-31-39(7)29-40(8)32-45)57-35-55(37(3)4)49-26-28-54-58(36-56(38(5)6)50-25-27-53(57)61(49)62(50)54)68(46-33-41(9)30-42(10)34-46)64-44(12-2)22-24-52-48-18-14-16-20-60(48)70-66(52)64/h13-38H,11-12H2,1-10H3.

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

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 913.22 g/mol, XLogP of 19.93, 10 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(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 146923994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).