N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine

C83H63NOS — CID 174285700

About N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine

N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine (PubChem CID 174285700) has the molecular formula C83H63NOS and a molecular weight of 1122.49 g/mol. Its IUPAC name is N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine.

Molecular Properties

• Compound Name: N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine
• PubChem CID: 174285700
• Molecular Formula: C83H63NOS
• Molecular Weight: 1122.49 g/mol
• Exact Mass: 1121.46
• IUPAC Name: N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21
• InChI: InChI=1S/C83H63NOS/c1-79(2,3)54-37-45-77-73(47-54)83(74-48-55(80(4,5)6)38-46-78(74)86-77)68-34-20-16-30-62(68)64-43-40-57(50-71(64)83)84(56-39-42-63-61-29-13-17-31-65(61)81(70(63)49-56,52-23-9-7-10-24-52)53-25-11-8-12-26-53)58-41-44-76-72(51-58)82(69-35-21-22-36-75(69)85-76)66-32-18-14-27-59(66)60-28-15-19-33-67(60)82/h7-51H,1-6H3
• InChIKey: ZTWISZQWCQWQTG-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.49
LogP ≤ 5	21.41
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-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine?

The IUPAC name of N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine (CID 174285700) is N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine.

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

The canonical SMILES for N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21.

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

The InChIKey is ZTWISZQWCQWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H63NOS/c1-79(2,3)54-37-45-77-73(47-54)83(74-48-55(80(4,5)6)38-46-78(74)86-77)68-34-20-16-30-62(68)64-43-40-57(50-71(64)83)84(56-39-42-63-61-29-13-17-31-65(61)81(70(63)49-56,52-23-9-7-10-24-52)53-25-11-8-12-26-53)58-41-44-76-72(51-58)82(69-35-21-22-36-75(69)85-76)66-32-18-14-27-59(66)60-28-15-19-33-67(60)82/h7-51H,1-6H3.

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

N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine has a molecular weight of 1122.49 g/mol, XLogP of 21.41, 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-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine is sourced from PubChem (CID 174285700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).