N-phenyl-3-(2-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'-ylphenyl)aniline

C51H33NO — CID 138568457

About N-phenyl-3-(2-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'-ylphenyl)aniline

N-phenyl-3-(2-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'-ylphenyl)aniline (PubChem CID 138568457) has the molecular formula C51H33NO and a molecular weight of 675.83 g/mol. Its IUPAC name is N-phenyl-3-(2-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'-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-phenyl-3-(2-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'-ylphenyl)aniline
• PubChem CID: 138568457
• Molecular Formula: C51H33NO
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.26
• IUPAC Name: N-phenyl-3-(2-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'-ylphenyl)aniline
• SMILES: c1ccc(Nc2cccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1
• InChI: InChI=1S/C51H33NO/c1-2-16-37(17-3-1)52-38-18-12-15-35(31-38)39-19-8-9-20-40(39)36-25-28-44-43-23-10-11-24-45(43)51(48(44)32-36)46-29-26-33-13-4-6-21-41(33)49(46)53-50-42-22-7-5-14-34(42)27-30-47(50)51/h1-32,52H
• InChIKey: HXXHQXOVMFGPGL-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-(2-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'-ylphenyl)aniline?

The IUPAC name of N-phenyl-3-(2-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'-ylphenyl)aniline (CID 138568457) is N-phenyl-3-(2-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'-ylphenyl)aniline.

What is the SMILES notation for N-phenyl-3-(2-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'-ylphenyl)aniline?

The canonical SMILES for N-phenyl-3-(2-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'-ylphenyl)aniline is c1ccc(Nc2cccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1.

What is the InChIKey of N-phenyl-3-(2-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'-ylphenyl)aniline?

The InChIKey is HXXHQXOVMFGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO/c1-2-16-37(17-3-1)52-38-18-12-15-35(31-38)39-19-8-9-20-40(39)36-25-28-44-43-23-10-11-24-45(43)51(48(44)32-36)46-29-26-33-13-4-6-21-41(33)49(46)53-50-42-22-7-5-14-34(42)27-30-47(50)51/h1-32,52H.

What are the key properties of N-phenyl-3-(2-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'-ylphenyl)aniline?

N-phenyl-3-(2-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'-ylphenyl)aniline has a molecular weight of 675.83 g/mol, XLogP of 13.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-3-(2-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'-ylphenyl)aniline is sourced from PubChem (CID 138568457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).