1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C72H67IN2O2 — CID 144918952

About 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 144918952) has the molecular formula C72H67IN2O2 and a molecular weight of 1119.24 g/mol. Its IUPAC name is 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 144918952
• Molecular Formula: C72H67IN2O2
• Molecular Weight: 1119.24 g/mol
• Exact Mass: 1118.42
• IUPAC Name: 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccc(CI)cc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(C4CCCCC4)cccc23)cc1
• InChI: InChI=1S/C72H67IN2O2/c1-43(2)61-40-65(74(49-32-28-45(5)29-33-49)63-26-14-24-57-55-22-12-20-51(69(55)76-71(57)63)47-16-8-6-9-17-47)59-38-36-54-62(44(3)4)41-66(60-39-37-53(61)67(59)68(54)60)75(50-34-30-46(42-73)31-35-50)64-27-15-25-58-56-23-13-21-52(70(56)77-72(58)64)48-18-10-7-11-19-48/h12-15,20-41,43-44,47-48H,6-11,16-19,42H2,1-5H3
• InChIKey: DRRONDIAYORJCM-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.24
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 144918952) is 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccc(CI)cc5)c5cccc6c5oc5c(C7CCCCC7)cccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(C4CCCCC4)cccc23)cc1.

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

The InChIKey is DRRONDIAYORJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H67IN2O2/c1-43(2)61-40-65(74(49-32-28-45(5)29-33-49)63-26-14-24-57-55-22-12-20-51(69(55)76-71(57)63)47-16-8-6-9-17-47)59-38-36-54-62(44(3)4)41-66(60-39-37-53(61)67(59)68(54)60)75(50-34-30-46(42-73)31-35-50)64-27-15-25-58-56-23-13-21-52(70(56)77-72(58)64)48-18-10-7-11-19-48/h12-15,20-41,43-44,47-48H,6-11,16-19,42H2,1-5H3.

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

1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1119.24 g/mol, XLogP of 22.91, 11 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(6-cyclohexyldibenzofuran-4-yl)-1-N-[4-(iodomethyl)phenyl]-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144918952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).