N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine

C63H39NOS — CID 138568553

About N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine

N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine (PubChem CID 138568553) has the molecular formula C63H39NOS and a molecular weight of 858.08 g/mol. Its IUPAC name is N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine
• PubChem CID: 138568553
• Molecular Formula: C63H39NOS
• Molecular Weight: 858.08 g/mol
• Exact Mass: 857.28
• IUPAC Name: N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1
• InChI: InChI=1S/C63H39NOS/c1-2-15-40(16-3-1)43-19-14-20-45(37-43)64(46-32-34-53-52-25-10-13-28-59(52)66-60(53)39-46)58-27-12-9-21-47(58)44-29-33-51-50-24-8-11-26-54(50)63(57(51)38-44)55-35-30-41-17-4-6-22-48(41)61(55)65-62-49-23-7-5-18-42(49)31-36-56(62)63/h1-39H
• InChIKey: IIMLYRWAZJDNJF-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.08
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine?

The IUPAC name of N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine (CID 138568553) is N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine.

What is the SMILES notation for N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine?

The canonical SMILES for N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1.

What is the InChIKey of N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine?

The InChIKey is IIMLYRWAZJDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39NOS/c1-2-15-40(16-3-1)43-19-14-20-45(37-43)64(46-32-34-53-52-25-10-13-28-59(52)66-60(53)39-46)58-27-12-9-21-47(58)44-29-33-51-50-24-8-11-26-54(50)63(57(51)38-44)55-35-30-41-17-4-6-22-48(41)61(55)65-62-49-23-7-5-18-42(49)31-36-56(62)63/h1-39H.

What are the key properties of N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine?

N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine has a molecular weight of 858.08 g/mol, XLogP of 17.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-phenylphenyl)-N-(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)dibenzothiophen-3-amine is sourced from PubChem (CID 138568553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).