2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine

C76H62N2S — CID 162698437

About 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine

2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine (PubChem CID 162698437) has the molecular formula C76H62N2S and a molecular weight of 1035.41 g/mol. Its IUPAC name is 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine.

Molecular Properties

• Compound Name: 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine
• PubChem CID: 162698437
• Molecular Formula: C76H62N2S
• Molecular Weight: 1035.41 g/mol
• Exact Mass: 1034.46
• IUPAC Name: 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5cc6cc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7ccc8ccccc8c7)ccc6cc5S4)C4CC5CC(C4)CC3C5)c3ccc4ccccc4c3)cc21
• InChI: InChI=1S/C76H62N2S/c1-74(2)66-19-11-9-17-62(66)64-30-27-59(43-68(64)74)77(56-24-21-48-13-5-7-15-50(48)38-56)58-26-23-52-42-73-70(41-53(52)40-58)76(54-34-46-33-47(36-54)37-55(76)35-46)71-45-61(29-32-72(71)79-73)78(57-25-22-49-14-6-8-16-51(49)39-57)60-28-31-65-63-18-10-12-20-67(63)75(3,4)69(65)44-60/h5-32,38-47,54-55H,33-37H2,1-4H3
• InChIKey: BJZSIWSAWKNFQO-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.41
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine?

The IUPAC name of 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine (CID 162698437) is 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine.

What is the SMILES notation for 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine?

The canonical SMILES for 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5cc6cc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7ccc8ccccc8c7)ccc6cc5S4)C4CC5CC(C4)CC3C5)c3ccc4ccccc4c3)cc21.

What is the InChIKey of 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine?

The InChIKey is BJZSIWSAWKNFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N2S/c1-74(2)66-19-11-9-17-62(66)64-30-27-59(43-68(64)74)77(56-24-21-48-13-5-7-15-50(48)38-56)58-26-23-52-42-73-70(41-53(52)40-58)76(54-34-46-33-47(36-54)37-55(76)35-46)71-45-61(29-32-72(71)79-73)78(57-25-22-49-14-6-8-16-51(49)39-57)60-28-31-65-63-18-10-12-20-67(63)75(3,4)69(65)44-60/h5-32,38-47,54-55H,33-37H2,1-4H3.

What are the key properties of 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine?

2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine has a molecular weight of 1035.41 g/mol, XLogP of 20.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine is sourced from PubChem (CID 162698437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).