1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine

C63H39IN2O2 — CID 144918841

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine (PubChem CID 144918841) has the molecular formula C63H39IN2O2 and a molecular weight of 982.92 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine
• PubChem CID: 144918841
• Molecular Formula: C63H39IN2O2
• Molecular Weight: 982.92 g/mol
• Exact Mass: 982.21
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine
• SMILES: C1=CC(c2ccccc2)=IC=C1N(c1ccc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C63H39IN2O2/c1-3-13-40(14-4-1)41-25-31-45(32-26-41)65(56-21-11-19-49-47-17-7-9-23-58(47)67-62(49)56)54-37-29-43-28-35-52-55(38-30-44-27-34-51(54)60(43)61(44)52)66(46-33-36-53(64-39-46)42-15-5-2-6-16-42)57-22-12-20-50-48-18-8-10-24-59(48)68-63(50)57/h1-39H
• InChIKey: XWSIFGVPGJRQII-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.92
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine (CID 144918841) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine is C1=CC(c2ccccc2)=IC=C1N(c1ccc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine?

The InChIKey is XWSIFGVPGJRQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39IN2O2/c1-3-13-40(14-4-1)41-25-31-45(32-26-41)65(56-21-11-19-49-47-17-7-9-23-58(47)67-62(49)56)54-37-29-43-28-35-52-55(38-30-44-27-34-51(54)60(43)61(44)52)66(46-33-36-53(64-39-46)42-15-5-2-6-16-42)57-22-12-20-50-48-18-8-10-24-59(48)68-63(50)57/h1-39H.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 982.92 g/mol, XLogP of 18.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N-(6-phenyl-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-6-N-(4-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 144918841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).