1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine

C72H56N2O2 — CID 165097667

About 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine

1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine (PubChem CID 165097667) has the molecular formula C72H56N2O2 and a molecular weight of 981.25 g/mol. Its IUPAC name is 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine.

Molecular Properties

• Compound Name: 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine
• PubChem CID: 165097667
• Molecular Formula: C72H56N2O2
• Molecular Weight: 981.25 g/mol
• Exact Mass: 980.43
• IUPAC Name: 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cc2c(C(C)C)cc(N(c3cc(-c4ccccc4)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4c(C(C)C)ccc1c4c23)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C72H56N2O2/c1-43(2)51-35-37-57-66(74(64-40-50(34-32-46(64)6)48-21-11-8-12-22-48)62-28-18-26-56-53-24-14-16-30-68(53)76-72(56)62)42-60-59(44(3)4)41-65(58-38-36-54(51)69(57)70(58)60)73(63-39-49(33-31-45(63)5)47-19-9-7-10-20-47)61-27-17-25-55-52-23-13-15-29-67(52)75-71(55)61/h7-44H,1-6H3
• InChIKey: APFGEDSFYLCJQK-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.25
LogP ≤ 5	21.52
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,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

The IUPAC name of 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine (CID 165097667) is 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine.

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

The canonical SMILES for 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cc2c(C(C)C)cc(N(c3cc(-c4ccccc4)ccc3C)c3cccc4c3oc3ccccc34)c3ccc4c(C(C)C)ccc1c4c23)c1cccc2c1oc1ccccc12.

What is the InChIKey of 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine?

The InChIKey is APFGEDSFYLCJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56N2O2/c1-43(2)51-35-37-57-66(74(64-40-50(34-32-46(64)6)48-21-11-8-12-22-48)62-28-18-26-56-53-24-14-16-30-68(53)76-72(56)62)42-60-59(44(3)4)41-65(58-38-36-54(51)69(57)70(58)60)73(63-39-49(33-31-45(63)5)47-19-9-7-10-20-47)61-27-17-25-55-52-23-13-15-29-67(52)75-71(55)61/h7-44H,1-6H3.

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

1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine has a molecular weight of 981.25 g/mol, XLogP of 21.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,5-diamine is sourced from PubChem (CID 165097667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).