1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine

C68H44N2O4 — CID 153297565

About 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 153297565) has the molecular formula C68H44N2O4 and a molecular weight of 953.11 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine
• PubChem CID: 153297565
• Molecular Formula: C68H44N2O4
• Molecular Weight: 953.11 g/mol
• Exact Mass: 952.33
• IUPAC Name: 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc2c(oc3ccccc32)c1N(c1ccc2ccc3c(N(c4c(C)ccc5c4oc4ccccc45)c4c(C)ccc5c4oc4ccccc45)ccc4ccc1c2c43)c1c(C)ccc2c1oc1ccccc12
• InChI: InChI=1S/C68H44N2O4/c1-37-21-29-47-43-13-5-9-17-55(43)71-65(47)61(37)69(62-38(2)22-30-48-44-14-6-10-18-56(44)72-66(48)62)53-35-27-41-26-34-52-54(36-28-42-25-33-51(53)59(41)60(42)52)70(63-39(3)23-31-49-45-15-7-11-19-57(45)73-67(49)63)64-40(4)24-32-50-46-16-8-12-20-58(46)74-68(50)64/h5-36H,1-4H3
• InChIKey: HBRLPGOYDDVBCB-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.11
LogP ≤ 5	20.35
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,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine (CID 153297565) is 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine is Cc1ccc2c(oc3ccccc32)c1N(c1ccc2ccc3c(N(c4c(C)ccc5c4oc4ccccc45)c4c(C)ccc5c4oc4ccccc45)ccc4ccc1c2c43)c1c(C)ccc2c1oc1ccccc12.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine?

The InChIKey is HBRLPGOYDDVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2O4/c1-37-21-29-47-43-13-5-9-17-55(43)71-65(47)61(37)69(62-38(2)22-30-48-44-14-6-10-18-56(44)72-66(48)62)53-35-27-41-26-34-52-54(36-28-42-25-33-51(53)59(41)60(42)52)70(63-39(3)23-31-49-45-15-7-11-19-57(45)73-67(49)63)64-40(4)24-32-50-46-16-8-12-20-58(46)74-68(50)64/h5-36H,1-4H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 953.11 g/mol, XLogP of 20.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetrakis(3-methyldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 153297565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).