3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline

C45H30N2O — CID 164946481

About 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline

3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline (PubChem CID 164946481) has the molecular formula C45H30N2O and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline.

Molecular Properties

• Compound Name: 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline
• PubChem CID: 164946481
• Molecular Formula: C45H30N2O
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.24
• IUPAC Name: 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline
• SMILES: Nc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(N)c5)ccc4-3)c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c1
• InChI: InChI=1S/C45H30N2O/c46-33-11-5-9-29(23-33)31-15-19-37-38-20-16-32(30-10-6-12-34(47)24-30)26-42(38)45(41(37)25-31)39-21-17-27-7-1-3-13-35(27)43(39)48-44-36-14-4-2-8-28(36)18-22-40(44)45/h1-26H,46-47H2
• InChIKey: YERLWFBBUDLEEL-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline?

The IUPAC name of 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline (CID 164946481) is 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline.

What is the SMILES notation for 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline?

The canonical SMILES for 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline is Nc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(N)c5)ccc4-3)c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c1.

What is the InChIKey of 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline?

The InChIKey is YERLWFBBUDLEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O/c46-33-11-5-9-29(23-33)31-15-19-37-38-20-16-32(30-10-6-12-34(47)24-30)26-42(38)45(41(37)25-31)39-21-17-27-7-1-3-13-35(27)43(39)48-44-36-14-4-2-8-28(36)18-22-40(44)45/h1-26H,46-47H2.

What are the key properties of 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline?

3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline has a molecular weight of 614.75 g/mol, XLogP of 10.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline is sourced from PubChem (CID 164946481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).