diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane

C58H39IN4O — CID 163716847

About diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane

diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane (PubChem CID 163716847) has the molecular formula C58H39IN4O and a molecular weight of 934.88 g/mol. Its IUPAC name is diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane.

Molecular Properties

• Compound Name: diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane
• PubChem CID: 163716847
• Molecular Formula: C58H39IN4O
• Molecular Weight: 934.88 g/mol
• Exact Mass: 934.22
• IUPAC Name: diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(C(c6ccccc6)I(c6ccccc6)c6ccccc6)cc5c5ccc6c7ccccc7oc6c54)n3)c2)cc1
• InChI: InChI=1S/C58H39IN4O/c1-6-19-39(20-7-1)42-25-18-26-44(37-42)57-60-56(41-23-10-3-11-24-41)61-58(62-57)63-51-36-33-43(38-50(51)48-34-35-49-47-31-16-17-32-52(47)64-55(49)54(48)63)53(40-21-8-2-9-22-40)59(45-27-12-4-13-28-45)46-29-14-5-15-30-46/h1-38,53H
• InChIKey: KOCNUFMFHGYSSK-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.88
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane?

The IUPAC name of diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane (CID 163716847) is diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane.

What is the SMILES notation for diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane?

The canonical SMILES for diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(C(c6ccccc6)I(c6ccccc6)c6ccccc6)cc5c5ccc6c7ccccc7oc6c54)n3)c2)cc1.

What is the InChIKey of diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane?

The InChIKey is KOCNUFMFHGYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39IN4O/c1-6-19-39(20-7-1)42-25-18-26-44(37-42)57-60-56(41-23-10-3-11-24-41)61-58(62-57)63-51-36-33-43(38-50(51)48-34-35-49-47-31-16-17-32-52(47)64-55(49)54(48)63)53(40-21-8-2-9-22-40)59(45-27-12-4-13-28-45)46-29-14-5-15-30-46/h1-38,53H.

What are the key properties of diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane?

diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane has a molecular weight of 934.88 g/mol, XLogP of 15.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[phenyl-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazol-3-yl]methyl]-λ3-iodane is sourced from PubChem (CID 163716847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).