N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine

C52H35NOS — CID 163652161

About N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine

N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine (PubChem CID 163652161) has the molecular formula C52H35NOS and a molecular weight of 721.92 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
• PubChem CID: 163652161
• Molecular Formula: C52H35NOS
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.24
• IUPAC Name: N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc32)c2ccccc21
• InChI: InChI=1S/C52H35NOS/c1-51(2)42-17-7-9-19-44(42)52(45-20-10-8-18-43(45)51)41-16-6-3-13-35(41)36-26-23-34(31-46(36)52)53(32-24-27-48-39(29-32)37-14-4-11-21-47(37)54-48)33-25-28-50-40(30-33)38-15-5-12-22-49(38)55-50/h3-31H,1-2H3
• InChIKey: INCKZTCHIDGYTA-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine?

The IUPAC name of N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine (CID 163652161) is N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc32)c2ccccc21.

What is the InChIKey of N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine?

The InChIKey is INCKZTCHIDGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NOS/c1-51(2)42-17-7-9-19-44(42)52(45-20-10-8-18-43(45)51)41-16-6-3-13-35(41)36-26-23-34(31-46(36)52)53(32-24-27-48-39(29-32)37-14-4-11-21-47(37)54-48)33-25-28-50-40(30-33)38-15-5-12-22-49(38)55-50/h3-31H,1-2H3.

What are the key properties of N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine?

N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine has a molecular weight of 721.92 g/mol, XLogP of 14.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine is sourced from PubChem (CID 163652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).