3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine

C61H43N — CID 126712726

About 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine

3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine (PubChem CID 126712726) has the molecular formula C61H43N and a molecular weight of 790.02 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine.

Molecular Properties

• Compound Name: 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine
• PubChem CID: 126712726
• Molecular Formula: C61H43N
• Molecular Weight: 790.02 g/mol
• Exact Mass: 789.34
• IUPAC Name: 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine
• SMILES: C=C/C=C\C1=C(N(c2ccccc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C2(C(C=C)=C(C=C)c3cc4c5ccccc5c5ccccc5c4cc32)c2ccccc21
• InChI: InChI=1S/C61H43N/c1-4-7-24-53-52-29-18-19-30-58(52)61(57(6-3)47(5-2)56-39-54-50-27-16-14-25-48(50)49-26-15-17-28-51(49)55(54)40-59(56)61)60(53)62(45-22-12-9-13-23-45)46-37-35-44(36-38-46)43-33-31-42(32-34-43)41-20-10-8-11-21-41/h4-40H,1-3H2/b24-7-
• InChIKey: LZCRQJNNPOZINW-VAPIAZESSA-N
• XLogP: 16.21
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.02
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine?

The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine (CID 126712726) is 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine.

What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine?

The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine is C=C/C=C\C1=C(N(c2ccccc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C2(C(C=C)=C(C=C)c3cc4c5ccccc5c5ccccc5c4cc32)c2ccccc21.

What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine?

The InChIKey is LZCRQJNNPOZINW-VAPIAZESSA-N. The full InChI is InChI=1S/C61H43N/c1-4-7-24-53-52-29-18-19-30-58(52)61(57(6-3)47(5-2)56-39-54-50-27-16-14-25-48(50)49-26-15-17-28-51(49)55(54)40-59(56)61)60(53)62(45-22-12-9-13-23-45)46-37-35-44(36-38-46)43-33-31-42(32-34-43)41-20-10-8-11-21-41/h4-40H,1-3H2/b24-7-.

What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine?

3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine has a molecular weight of 790.02 g/mol, XLogP of 16.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine is sourced from PubChem (CID 126712726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).