N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine

C73H61NOS — CID 174285355

About N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine

N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine (PubChem CID 174285355) has the molecular formula C73H61NOS and a molecular weight of 1000.36 g/mol. Its IUPAC name is N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine.

Molecular Properties

• Compound Name: N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine
• PubChem CID: 174285355
• Molecular Formula: C73H61NOS
• Molecular Weight: 1000.36 g/mol
• Exact Mass: 999.45
• IUPAC Name: N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3Sc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C73H61NOS/c1-69(2,3)48-31-36-55-56-37-32-49(70(4,5)6)42-62(56)73(61(55)41-48)59-28-18-20-30-67(59)76-68-40-35-52(45-64(68)73)74(50-33-38-54-53-25-15-16-26-57(53)71(7,8)60(54)43-50)51-34-39-66-63(44-51)72(46-21-11-9-12-22-46,47-23-13-10-14-24-47)58-27-17-19-29-65(58)75-66/h9-45H,1-8H3
• InChIKey: IMGVMPMMSDWUEG-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.36
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine?

The IUPAC name of N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine (CID 174285355) is N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine.

What is the SMILES notation for N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine?

The canonical SMILES for N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3Sc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc31)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine?

The InChIKey is IMGVMPMMSDWUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H61NOS/c1-69(2,3)48-31-36-55-56-37-32-49(70(4,5)6)42-62(56)73(61(55)41-48)59-28-18-20-30-67(59)76-68-40-35-52(45-64(68)73)74(50-33-38-54-53-25-15-16-26-57(53)71(7,8)60(54)43-50)51-34-39-66-63(44-51)72(46-21-11-9-12-22-46,47-23-13-10-14-24-47)58-27-17-19-29-65(58)75-66/h9-45H,1-8H3.

What are the key properties of N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine?

N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine has a molecular weight of 1000.36 g/mol, XLogP of 19.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine is sourced from PubChem (CID 174285355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).