1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine

C62H46N2S — CID 166050424

About 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine

1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine (PubChem CID 166050424) has the molecular formula C62H46N2S and a molecular weight of 851.13 g/mol. Its IUPAC name is 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
• PubChem CID: 166050424
• Molecular Formula: C62H46N2S
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.34
• IUPAC Name: 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C62H46N2S/c1-3-11-44(12-4-1)63(46-24-28-55-53(36-46)48-15-7-9-17-54(48)62(55)42-32-38-31-39(34-42)35-43(62)33-38)56-29-21-40-20-26-52-57(30-22-41-19-25-51(56)60(40)61(41)52)64(45-13-5-2-6-14-45)47-23-27-50-49-16-8-10-18-58(49)65-59(50)37-47/h1-30,36-39,42-43H,31-35H2
• InChIKey: WLPQMJDCXSJGQW-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?

The IUPAC name of 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine (CID 166050424) is 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?

The InChIKey is WLPQMJDCXSJGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2S/c1-3-11-44(12-4-1)63(46-24-28-55-53(36-46)48-15-7-9-17-54(48)62(55)42-32-38-31-39(34-42)35-43(62)33-38)56-29-21-40-20-26-52-57(30-22-41-19-25-51(56)60(40)61(41)52)64(45-13-5-2-6-14-45)47-23-27-50-49-16-8-10-18-58(49)65-59(50)37-47/h1-30,36-39,42-43H,31-35H2.

What are the key properties of 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?

1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine has a molecular weight of 851.13 g/mol, XLogP of 17.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).