1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C60H48N2O4 — CID 87632060

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 87632060) has the molecular formula C60H48N2O4 and a molecular weight of 861.05 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 87632060
• Molecular Formula: C60H48N2O4
• Molecular Weight: 861.05 g/mol
• Exact Mass: 860.36
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: COc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4OC)c4cccc5c4oc4ccccc45)cc(C(C)C)c4ccc1c2c43)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C60H48N2O4/c1-35(2)45-33-51(61(47-21-9-13-27-55(47)63-5)49-23-15-19-41-37-17-7-11-25-53(37)65-59(41)49)43-32-30-40-46(36(3)4)34-52(44-31-29-39(45)57(43)58(40)44)62(48-22-10-14-28-56(48)64-6)50-24-16-20-42-38-18-8-12-26-54(38)66-60(42)50/h7-36H,1-6H3
• InChIKey: KOALKSIQSUMWIZ-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.05
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 87632060) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is COc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4OC)c4cccc5c4oc4ccccc45)cc(C(C)C)c4ccc1c2c43)c1cccc2c1oc1ccccc12.

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

The InChIKey is KOALKSIQSUMWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2O4/c1-35(2)45-33-51(61(47-21-9-13-27-55(47)63-5)49-23-15-19-41-37-17-7-11-25-53(37)65-59(41)49)43-32-30-40-46(36(3)4)34-52(44-31-29-39(45)57(43)58(40)44)62(48-22-10-14-28-56(48)64-6)50-24-16-20-42-38-18-8-12-26-54(38)66-60(42)50/h7-36H,1-6H3.

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 861.05 g/mol, XLogP of 17.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methoxyphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 87632060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).