N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline

C69H43NOS — CID 135229572

About N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline

N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline (PubChem CID 135229572) has the molecular formula C69H43NOS and a molecular weight of 934.18 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline
• PubChem CID: 135229572
• Molecular Formula: C69H43NOS
• Molecular Weight: 934.18 g/mol
• Exact Mass: 933.31
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4cccc5c4-c4ccccc4C54c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C69H43NOS/c1-2-13-44(14-3-1)45-25-34-51(35-26-45)70(52-36-27-46(28-37-52)50-33-42-65-59(43-50)57-19-9-11-24-64(57)72-65)53-38-29-49(30-39-53)54-21-12-23-61-66(54)58-20-8-10-22-60(58)69(61)62-40-31-47-15-4-6-17-55(47)67(62)71-68-56-18-7-5-16-48(56)32-41-63(68)69/h1-43H
• InChIKey: ZHXWNYMPRKHWFH-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.18
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline?

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline (CID 135229572) is N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline.

What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline?

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4cccc5c4-c4ccccc4C54c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)cc2)cc1.

What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline?

The InChIKey is ZHXWNYMPRKHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43NOS/c1-2-13-44(14-3-1)45-25-34-51(35-26-45)70(52-36-27-46(28-37-52)50-33-42-65-59(43-50)57-19-9-11-24-64(57)72-65)53-38-29-49(30-39-53)54-21-12-23-61-66(54)58-20-8-10-22-60(58)69(61)62-40-31-47-15-4-6-17-55(47)67(62)71-68-56-18-7-5-16-48(56)32-41-63(68)69/h1-43H.

What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline?

N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline has a molecular weight of 934.18 g/mol, XLogP of 19.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-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]-4'-ylphenyl)aniline is sourced from PubChem (CID 135229572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).