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

C64H56N2O2 — CID 153259447

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-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-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 153259447) has the molecular formula C64H56N2O2 and a molecular weight of 885.16 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-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-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 153259447
• Molecular Formula: C64H56N2O2
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.43
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-4-yl)-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)ccc6c5oc5ccccc56)cc(C(C)C)c5ccc2c3c54)c2c(C)ccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C64H56N2O2/c1-35(2)53-33-55(65(43-29-37(5)27-38(6)30-43)61-41(9)19-21-49-45-15-11-13-17-57(45)67-63(49)61)51-26-24-48-54(36(3)4)34-56(52-25-23-47(53)59(51)60(48)52)66(44-31-39(7)28-40(8)32-44)62-42(10)20-22-50-46-16-12-14-18-58(46)68-64(50)62/h11-36H,1-10H3
• InChIKey: WUXVZIGRQRUXSD-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	19.42
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-methyldibenzofuran-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-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 153259447) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-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-methyldibenzofuran-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-methyldibenzofuran-4-yl)-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)ccc6c5oc5ccccc56)cc(C(C)C)c5ccc2c3c54)c2c(C)ccc3c2oc2ccccc23)c1.

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

The InChIKey is WUXVZIGRQRUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2O2/c1-35(2)53-33-55(65(43-29-37(5)27-38(6)30-43)61-41(9)19-21-49-45-15-11-13-17-57(45)67-63(49)61)51-26-24-48-54(36(3)4)34-56(52-25-23-47(53)59(51)60(48)52)66(44-31-39(7)28-40(8)32-44)62-42(10)20-22-50-46-16-12-14-18-58(46)68-64(50)62/h11-36H,1-10H3.

What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-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-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 885.16 g/mol, XLogP of 19.42, 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(3,5-dimethylphenyl)-1-N,6-N-bis(3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 153259447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).