7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C45H28IN3 — CID 58069032

About 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58069032) has the molecular formula C45H28IN3 and a molecular weight of 737.64 g/mol. Its IUPAC name is 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 58069032
• Molecular Formula: C45H28IN3
• Molecular Weight: 737.64 g/mol
• Exact Mass: 737.13
• IUPAC Name: 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: Ic1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4n23)cc1
• InChI: InChI=1S/C45H28IN3/c46-34-23-19-29(20-24-34)43-47-48-44-38-17-8-7-15-35(38)39-27-30(22-26-42(39)49(43)44)31-21-25-37-36-16-9-10-18-40(36)45(41(37)28-31,32-11-3-1-4-12-32)33-13-5-2-6-14-33/h1-28H
• InChIKey: ZXVHYAILFPULNJ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.64
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58069032) is 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is Ic1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4n23)cc1.

What is the InChIKey of 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is ZXVHYAILFPULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28IN3/c46-34-23-19-29(20-24-34)43-47-48-44-38-17-8-7-15-35(38)39-27-30(22-26-42(39)49(43)44)31-21-25-37-36-16-9-10-18-40(36)45(41(37)28-31,32-11-3-1-4-12-32)33-13-5-2-6-14-33/h1-28H.

What are the key properties of 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?

7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 737.64 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(9,9-diphenylfluoren-2-yl)-3-(4-iodophenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58069032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).