3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C73H49NS — CID 138729484

About 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729484) has the molecular formula C73H49NS and a molecular weight of 972.27 g/mol. Its IUPAC name is 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729484
• Molecular Formula: C73H49NS
• Molecular Weight: 972.27 g/mol
• Exact Mass: 971.36
• IUPAC Name: 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cccc5c3sc3ccccc35)-c3ccccc3C43c4ccccc4-c4ccccc43)cc1C21CCCCC1
• InChI: InChI=1S/C73H49NS/c1-16-39-72(40-17-1)63-30-11-6-23-52(63)56-38-36-46(42-67(56)72)74(45-35-37-51-49-21-3-2-19-47(49)48-20-4-5-22-50(48)60(51)41-45)69-44-68-61(43-62(69)59-29-18-28-58-57-27-10-15-34-70(57)75-71(58)59)55-26-9-14-33-66(55)73(68)64-31-12-7-24-53(64)54-25-8-13-32-65(54)73/h2-15,18-38,41-44H,1,16-17,39-40H2
• InChIKey: WMPAQJHLDSRDKJ-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.27
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729484) is 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cccc5c3sc3ccccc35)-c3ccccc3C43c4ccccc4-c4ccccc43)cc1C21CCCCC1.

What is the InChIKey of 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is WMPAQJHLDSRDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H49NS/c1-16-39-72(40-17-1)63-30-11-6-23-52(63)56-38-36-46(42-67(56)72)74(45-35-37-51-49-21-3-2-19-47(49)48-20-4-5-22-50(48)60(51)41-45)69-44-68-61(43-62(69)59-29-18-28-58-57-27-10-15-34-70(57)75-71(58)59)55-26-9-14-33-66(55)73(68)64-31-12-7-24-53(64)54-25-8-13-32-65(54)73/h2-15,18-38,41-44H,1,16-17,39-40H2.

What are the key properties of 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 972.27 g/mol, XLogP of 20.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-4-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).