3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine

C67H52N2 — CID 135254896

About 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine

3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine (PubChem CID 135254896) has the molecular formula C67H52N2 and a molecular weight of 885.17 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine.

Molecular Properties

• Compound Name: 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine
• PubChem CID: 135254896
• Molecular Formula: C67H52N2
• Molecular Weight: 885.17 g/mol
• Exact Mass: 884.41
• IUPAC Name: 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine
• SMILES: C=C/C=C\C1=C(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)C2(c3ccccc31)c1ccccc1-c1cccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c12
• InChI: InChI=1S/C67H52N2/c1-6-7-27-55-51-31-17-21-36-59(51)67(64(55)69(45-25-12-9-13-26-45)47-39-41-53-49-29-15-19-34-57(49)66(4,5)61(53)43-47)58-35-20-16-30-50(58)54-32-22-37-62(63(54)67)68(44-23-10-8-11-24-44)46-38-40-52-48-28-14-18-33-56(48)65(2,3)60(52)42-46/h6-43H,1H2,2-5H3/b27-7-
• InChIKey: HYNLLTDZGQBEKN-FEDGQQDLSA-N
• XLogP: 17.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.17
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine?

The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine (CID 135254896) is 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine.

What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine?

The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine is C=C/C=C\C1=C(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)C2(c3ccccc31)c1ccccc1-c1cccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c12.

What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine?

The InChIKey is HYNLLTDZGQBEKN-FEDGQQDLSA-N. The full InChI is InChI=1S/C67H52N2/c1-6-7-27-55-51-31-17-21-36-59(51)67(64(55)69(45-25-12-9-13-26-45)47-39-41-53-49-29-15-19-34-57(49)66(4,5)61(53)43-47)58-35-20-16-30-50(58)54-32-22-37-62(63(54)67)68(44-23-10-8-11-24-44)46-38-40-52-48-28-14-18-33-56(48)65(2,3)60(52)42-46/h6-43H,1H2,2-5H3/b27-7-.

What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine?

3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine has a molecular weight of 885.17 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine is sourced from PubChem (CID 135254896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).