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

C64H49NS — CID 170113387

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

N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170113387) has the molecular formula C64H49NS and a molecular weight of 864.17 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 170113387
• Molecular Formula: C64H49NS
• Molecular Weight: 864.17 g/mol
• Exact Mass: 863.36
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C64H49NS/c1-2-14-44(15-3-1)50-16-4-5-17-51(50)52-18-6-7-19-53(52)56-21-9-12-24-61(56)65(48-29-26-43(27-30-48)45-28-33-63-58(39-45)57-22-10-13-25-62(57)66-63)49-31-32-55-54-20-8-11-23-59(54)64(60(55)40-49)46-35-41-34-42(37-46)38-47(64)36-41/h1-33,39-42,46-47H,34-38H2
• InChIKey: PZVDDCLRJJKSAB-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.17
LogP ≤ 5	17.91
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[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine (CID 170113387) is N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine.

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

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc1.

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

The InChIKey is PZVDDCLRJJKSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49NS/c1-2-14-44(15-3-1)50-16-4-5-17-51(50)52-18-6-7-19-53(52)56-21-9-12-24-61(56)65(48-29-26-43(27-30-48)45-28-33-63-58(39-45)57-22-10-13-25-62(57)66-63)49-31-32-55-54-20-8-11-23-59(54)64(60(55)40-49)46-35-41-34-42(37-46)38-47(64)36-41/h1-33,39-42,46-47H,34-38H2.

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

N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 864.17 g/mol, XLogP of 17.91, 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[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170113387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).