N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine

C71H48N2SSi — CID 153233544

About N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine

N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine (PubChem CID 153233544) has the molecular formula C71H48N2SSi and a molecular weight of 989.33 g/mol. Its IUPAC name is N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine
• PubChem CID: 153233544
• Molecular Formula: C71H48N2SSi
• Molecular Weight: 989.33 g/mol
• Exact Mass: 988.33
• IUPAC Name: N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)c5cccc6ccccc56)cc4)cccc32)cc1
• InChI: InChI=1S/C71H48N2SSi/c1-4-24-51(25-5-1)73-64-36-16-12-31-58(64)70-57(32-21-38-65(70)73)50-42-44-52(45-43-50)72(63-37-20-23-49-22-10-11-30-56(49)63)53-46-47-67-62(48-53)71(59-33-13-17-39-66(59)74-67)60-34-14-18-40-68(60)75(54-26-6-2-7-27-54,55-28-8-3-9-29-55)69-41-19-15-35-61(69)71/h1-48H
• InChIKey: WQAYTGHAZONJNQ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.33
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine?

The IUPAC name of N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine (CID 153233544) is N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine.

What is the SMILES notation for N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine?

The canonical SMILES for N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine is c1ccc(-n2c3ccccc3c3c(-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)c5cccc6ccccc56)cc4)cccc32)cc1.

What is the InChIKey of N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine?

The InChIKey is WQAYTGHAZONJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N2SSi/c1-4-24-51(25-5-1)73-64-36-16-12-31-58(64)70-57(32-21-38-65(70)73)50-42-44-52(45-43-50)72(63-37-20-23-49-22-10-11-30-56(49)63)53-46-47-67-62(48-53)71(59-33-13-17-39-66(59)74-67)60-34-14-18-40-68(60)75(54-26-6-2-7-27-54,55-28-8-3-9-29-55)69-41-19-15-35-61(69)71/h1-48H.

What are the key properties of N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine?

N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine has a molecular weight of 989.33 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-5,5-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 153233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).