8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine

C70H51NS — CID 168801844

About 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine

8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine (PubChem CID 168801844) has the molecular formula C70H51NS and a molecular weight of 938.25 g/mol. Its IUPAC name is 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine
• PubChem CID: 168801844
• Molecular Formula: C70H51NS
• Molecular Weight: 938.25 g/mol
• Exact Mass: 937.37
• IUPAC Name: 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine
• SMILES: CC(C)(C)c1ccc2sc3cc(N(c4ccc5c(c4)-c4cc6ccccc6cc4C54c5ccccc5-c5ccccc54)c4ccc5ccccc5c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3c2c1
• InChI: InChI=1S/C70H51NS/c1-68(2,3)46-28-35-65-57(39-46)54-32-29-48(41-66(54)72-65)71(64-34-27-42-16-8-9-19-49(42)67(64)45-26-31-53-50-20-10-13-23-58(50)69(4,5)62(53)38-45)47-30-33-61-56(40-47)55-36-43-17-6-7-18-44(43)37-63(55)70(61)59-24-14-11-21-51(59)52-22-12-15-25-60(52)70/h6-41H,1-5H3
• InChIKey: ULAIWIISXSDFMO-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.25
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine?

The IUPAC name of 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine (CID 168801844) is 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine.

What is the SMILES notation for 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine?

The canonical SMILES for 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine is CC(C)(C)c1ccc2sc3cc(N(c4ccc5c(c4)-c4cc6ccccc6cc4C54c5ccccc5-c5ccccc54)c4ccc5ccccc5c4-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3c2c1.

What is the InChIKey of 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine?

The InChIKey is ULAIWIISXSDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51NS/c1-68(2,3)46-28-35-65-57(39-46)54-32-29-48(41-66(54)72-65)71(64-34-27-42-16-8-9-19-49(42)67(64)45-26-31-53-50-20-10-13-23-58(50)69(4,5)62(53)38-45)47-30-33-61-56(40-47)55-36-43-17-6-7-18-44(43)37-63(55)70(61)59-24-14-11-21-51(59)52-22-12-15-25-60(52)70/h6-41H,1-5H3.

What are the key properties of 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine?

8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine has a molecular weight of 938.25 g/mol, XLogP of 19.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine is sourced from PubChem (CID 168801844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).