8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine

C62H55NOS — CID 176821739

About 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine

8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine (PubChem CID 176821739) has the molecular formula C62H55NOS and a molecular weight of 862.20 g/mol. Its IUPAC name is 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine.

Molecular Properties

• Compound Name: 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine
• PubChem CID: 176821739
• Molecular Formula: C62H55NOS
• Molecular Weight: 862.20 g/mol
• Exact Mass: 861.40
• IUPAC Name: 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2sc3c4c(ccc3c2c1)-c1cccc(N(c2ccc(-c3cccc5c3oc3ccccc35)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1C4(C)C
• InChI: InChI=1S/C62H55NOS/c1-59(2,3)37-33-48-47-32-31-45-44-20-16-23-52(54(44)62(9,10)55(45)58(47)65-57(48)51(34-37)60(4,5)6)63(39-29-30-42-41-17-11-13-22-49(41)61(7,8)50(42)35-39)38-27-25-36(26-28-38)40-19-15-21-46-43-18-12-14-24-53(43)64-56(40)46/h11-35H,1-10H3
• InChIKey: UWQWMWXKIKZEQW-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.20
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine?

The IUPAC name of 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine (CID 176821739) is 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine.

What is the SMILES notation for 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine?

The canonical SMILES for 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine is CC(C)(C)c1cc(C(C)(C)C)c2sc3c4c(ccc3c2c1)-c1cccc(N(c2ccc(-c3cccc5c3oc3ccccc35)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1C4(C)C.

What is the InChIKey of 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine?

The InChIKey is UWQWMWXKIKZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55NOS/c1-59(2,3)37-33-48-47-32-31-45-44-20-16-23-52(54(44)62(9,10)55(45)58(47)65-57(48)51(34-37)60(4,5)6)63(39-29-30-42-41-17-11-13-22-49(41)61(7,8)50(42)35-39)38-27-25-36(26-28-38)40-19-15-21-46-43-18-12-14-24-53(43)64-56(40)46/h11-35H,1-10H3.

What are the key properties of 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine?

8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine has a molecular weight of 862.20 g/mol, XLogP of 18.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-12,12-dimethylfluoreno[1,2-b][1]benzothiol-1-amine is sourced from PubChem (CID 176821739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).