2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine

C68H46N2 — CID 130311375

About 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine (PubChem CID 130311375) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine.

Molecular Properties

• Compound Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine
• PubChem CID: 130311375
• Molecular Formula: C68H46N2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.37
• IUPAC Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine
• SMILES: C=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3cccc4c5ccccc5c5ccccc5c34)cc12
• InChI: InChI=1S/C68H46N2/c1-3-4-29-60-44(2)50-21-12-15-30-61(50)68(60)62-31-16-13-25-54(62)55-40-39-49(43-63(55)68)69(66-33-18-28-58-53-23-9-8-22-51(53)52-24-10-11-27-57(52)67(58)66)48-37-34-45(35-38-48)46-36-41-65-59(42-46)56-26-14-17-32-64(56)70(65)47-19-6-5-7-20-47/h3-43H,1H2,2H3/b29-4-
• InChIKey: FXQAREXGNZIBHF-SJVJIWFDSA-N
• XLogP: 18.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine?

The IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine (CID 130311375) is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine.

What is the SMILES notation for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine?

The canonical SMILES for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine is C=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3cccc4c5ccccc5c5ccccc5c34)cc12.

What is the InChIKey of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine?

The InChIKey is FXQAREXGNZIBHF-SJVJIWFDSA-N. The full InChI is InChI=1S/C68H46N2/c1-3-4-29-60-44(2)50-21-12-15-30-61(50)68(60)62-31-16-13-25-54(62)55-40-39-49(43-63(55)68)69(66-33-18-28-58-53-23-9-8-22-51(53)52-24-10-11-27-57(52)67(58)66)48-37-34-45(35-38-48)46-36-41-65-59(42-46)56-26-14-17-32-64(56)70(65)47-19-6-5-7-20-47/h3-43H,1H2,2H3/b29-4-.

What are the key properties of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine?

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine has a molecular weight of 891.13 g/mol, XLogP of 18.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine is sourced from PubChem (CID 130311375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).