N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine

C62H42N2S — CID 164794703

About N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine

N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine (PubChem CID 164794703) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
• PubChem CID: 164794703
• Molecular Formula: C62H42N2S
• Molecular Weight: 847.10 g/mol
• Exact Mass: 846.31
• IUPAC Name: N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
• SMILES: CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cccc21
• InChI: InChI=1S/C62H42N2S/c1-61(2)48-25-9-7-23-47(48)60-52(61)28-16-31-55(60)63(41-33-35-45-44-22-8-12-30-54(44)64(56(45)37-41)40-19-4-3-5-20-40)42-34-36-51-58(38-42)65-57-32-13-11-27-50(57)62(51)49-26-10-6-21-43(49)46-24-14-17-39-18-15-29-53(62)59(39)46/h3-38H,1-2H3
• InChIKey: UXAIXESAJGIZCB-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.10
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine (CID 164794703) is N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cccc21.

What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The InChIKey is UXAIXESAJGIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2S/c1-61(2)48-25-9-7-23-47(48)60-52(61)28-16-31-55(60)63(41-33-35-45-44-22-8-12-30-54(44)64(56(45)37-41)40-19-4-3-5-20-40)42-34-36-51-58(38-42)65-57-32-13-11-27-50(57)62(51)49-26-10-6-21-43(49)46-24-14-17-39-18-15-29-53(62)59(39)46/h3-38H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine has a molecular weight of 847.10 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine is sourced from PubChem (CID 164794703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).