N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine

C60H39NS — CID 164794064

About N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine

N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine (PubChem CID 164794064) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
• PubChem CID: 164794064
• Molecular Formula: C60H39NS
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.28
• IUPAC Name: N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
• SMILES: c1ccc(-c2ccccc2C2c3ccccc3-c3ccc(N(c4ccccc4)c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5cccc6cccc4c56)cc32)cc1
• InChI: InChI=1S/C60H39NS/c1-3-17-39(18-4-1)44-23-7-9-26-48(44)59-49-27-10-8-24-45(49)46-35-33-42(37-51(46)59)61(41-21-5-2-6-22-41)43-34-36-54-57(38-43)62-56-32-14-13-30-53(56)60(54)52-29-12-11-25-47(52)50-28-15-19-40-20-16-31-55(60)58(40)50/h1-38,59H
• InChIKey: XFURIHUOVYJDMF-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?

The IUPAC name of N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine (CID 164794064) is N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine.

What is the SMILES notation for N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?

The canonical SMILES for N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine is c1ccc(-c2ccccc2C2c3ccccc3-c3ccc(N(c4ccccc4)c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5cccc6cccc4c56)cc32)cc1.

What is the InChIKey of N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?

The InChIKey is XFURIHUOVYJDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-3-17-39(18-4-1)44-23-7-9-26-48(44)59-49-27-10-8-24-45(49)46-35-33-42(37-51(46)59)61(41-21-5-2-6-22-41)43-34-36-54-57(38-43)62-56-32-14-13-30-53(56)60(54)52-29-12-11-25-47(52)50-28-15-19-40-20-16-31-55(60)58(40)50/h1-38,59H.

What are the key properties of N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?

N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine has a molecular weight of 806.05 g/mol, XLogP of 15.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[9-(2-phenylphenyl)-9H-fluoren-2-yl]spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 164794064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).