9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine

C59H36N2OS — CID 164794224

About 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine

9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine (PubChem CID 164794224) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine
• PubChem CID: 164794224
• Molecular Formula: C59H36N2OS
• Molecular Weight: 821.02 g/mol
• Exact Mass: 820.25
• IUPAC Name: 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine
• SMILES: c1ccc(N(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cccc4cccc2c34)c2ccc3c(c2)c2ccccc2n3-c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C59H36N2OS/c1-2-17-38(18-3-1)60(39-31-33-51-45(35-39)42-20-5-9-26-50(42)61(51)52-27-14-30-56-58(52)44-21-6-11-29-55(44)63-56)40-32-34-54-49(36-40)59(47-24-8-10-28-53(47)62-54)46-23-7-4-19-41(46)43-22-12-15-37-16-13-25-48(59)57(37)43/h1-36H
• InChIKey: KXZIAOGVYJBBNS-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.02
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine?

The IUPAC name of 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine (CID 164794224) is 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine.

What is the SMILES notation for 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine?

The canonical SMILES for 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cccc4cccc2c34)c2ccc3c(c2)c2ccccc2n3-c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine?

The InChIKey is KXZIAOGVYJBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-2-17-38(18-3-1)60(39-31-33-51-45(35-39)42-20-5-9-26-50(42)61(51)52-27-14-30-56-58(52)44-21-6-11-29-55(44)63-56)40-32-34-54-49(36-40)59(47-24-8-10-28-53(47)62-54)46-23-7-4-19-41(46)43-22-12-15-37-16-13-25-48(59)57(37)43/h1-36H.

What are the key properties of 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine?

9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine has a molecular weight of 821.02 g/mol, XLogP of 16.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-3-amine is sourced from PubChem (CID 164794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).