N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine

C59H43NS — CID 170114784

About N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine (PubChem CID 170114784) has the molecular formula C59H43NS and a molecular weight of 798.07 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine
• PubChem CID: 170114784
• Molecular Formula: C59H43NS
• Molecular Weight: 798.07 g/mol
• Exact Mass: 797.31
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine
• SMILES: c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2cccc3c2-c2ccccc2C32CCCC2)cc1
• InChI: InChI=1S/C59H43NS/c1-2-17-41(18-3-1)44-19-4-5-20-45(44)46-21-6-7-22-47(46)48-23-9-12-28-54(48)60(55-29-16-27-53-58(55)50-25-8-11-26-52(50)59(53)37-14-15-38-59)43-34-31-40(32-35-43)42-33-36-57-51(39-42)49-24-10-13-30-56(49)61-57/h1-13,16-36,39H,14-15,37-38H2
• InChIKey: MXTWYKGDGOSOCR-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.07
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine?

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine (CID 170114784) is N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine.

What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine?

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2cccc3c2-c2ccccc2C32CCCC2)cc1.

What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine?

The InChIKey is MXTWYKGDGOSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43NS/c1-2-17-41(18-3-1)44-19-4-5-20-45(44)46-21-6-7-22-47(46)48-23-9-12-28-54(48)60(55-29-16-27-53-58(55)50-25-8-11-26-52(50)59(53)37-14-15-38-59)43-34-31-40(32-35-43)42-33-36-57-51(39-42)49-24-10-13-30-56(49)61-57/h1-13,16-36,39H,14-15,37-38H2.

What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine?

N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine has a molecular weight of 798.07 g/mol, XLogP of 17.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-4'-amine is sourced from PubChem (CID 170114784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).