4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline

C50H33N3O — CID 155157165

About 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline

4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline (PubChem CID 155157165) has the molecular formula C50H33N3O and a molecular weight of 691.83 g/mol. Its IUPAC name is 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline.

Molecular Properties

• Compound Name: 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
• PubChem CID: 155157165
• Molecular Formula: C50H33N3O
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.26
• IUPAC Name: 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
• SMILES: Nc1ccc(-c2ccc3c(c2)-c2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc2C32c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C50H33N3O/c51-36-28-25-32(26-29-36)35-27-30-40-39(31-35)48-38(13-10-16-43(48)50(40)41-14-4-8-19-46(41)54-47-20-9-5-15-42(47)50)33-21-23-34(24-22-33)49-52-44-17-6-7-18-45(44)53(49)37-11-2-1-3-12-37/h1-31H,51H2
• InChIKey: GVLGXVANLNJPTK-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline?

The IUPAC name of 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline (CID 155157165) is 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline.

What is the SMILES notation for 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline?

The canonical SMILES for 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline is Nc1ccc(-c2ccc3c(c2)-c2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc2C32c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline?

The InChIKey is GVLGXVANLNJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O/c51-36-28-25-32(26-29-36)35-27-30-40-39(31-35)48-38(13-10-16-43(48)50(40)41-14-4-8-19-46(41)54-47-20-9-5-15-42(47)50)33-21-23-34(24-22-33)49-52-44-17-6-7-18-45(44)53(49)37-11-2-1-3-12-37/h1-31H,51H2.

What are the key properties of 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline?

4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline has a molecular weight of 691.83 g/mol, XLogP of 12.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline is sourced from PubChem (CID 155157165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).