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

C72H56N2O2 — CID 144583526

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

1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 144583526) has the molecular formula C72H56N2O2 and a molecular weight of 981.25 g/mol. Its IUPAC name is 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 144583526
• Molecular Formula: C72H56N2O2
• Molecular Weight: 981.25 g/mol
• Exact Mass: 980.43
• IUPAC Name: 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)cc(C(C)C)c4ccc1c2c43)c1cccc2c1oc1c(-c3ccccc3)cccc12
• InChI: InChI=1S/C72H56N2O2/c1-43(2)59-41-65(73(61-33-15-13-21-45(61)5)63-35-19-31-55-53-29-17-27-49(69(53)75-71(55)63)47-23-9-7-10-24-47)57-40-38-52-60(44(3)4)42-66(58-39-37-51(59)67(57)68(52)58)74(62-34-16-14-22-46(62)6)64-36-20-32-56-54-30-18-28-50(70(54)76-72(56)64)48-25-11-8-12-26-48/h7-44H,1-6H3
• InChIKey: HBKZWWMVLHDBTK-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,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 144583526) is 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)cc(C(C)C)c4ccc1c2c43)c1cccc2c1oc1c(-c3ccccc3)cccc12.

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

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

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

1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-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,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).