(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C81H46N4O — CID 140618351

About (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 140618351) has the molecular formula C81H46N4O and a molecular weight of 1091.29 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 140618351
• Molecular Formula: C81H46N4O
• Molecular Weight: 1091.29 g/mol
• Exact Mass: 1090.37
• IUPAC Name: (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(c2ccc(C3(c4ccc(-c5cccc(-c6ccccn6)c5)cc4)c4ccccc4-c4cc5c(cc43)-c3ccccc3C5(C#CC#CC#CC#C)C#CC#CC#CC#C)cc2)=C1
• InChI: InChI=1S/C81H46N4O/c1-4-6-8-10-12-19-44-80(45-20-13-11-9-7-5-2)72-31-16-14-29-68(72)70-55-75-71(54-74(70)80)69-30-15-17-32-73(69)81(75,65-39-35-58(36-40-65)60-25-22-26-61(51-60)76-33-18-21-46-84-76)66-41-37-59(38-42-66)78-53-64(77(56-82)83-3)52-67(86-78)43-34-57-49-62-27-23-47-85-48-24-28-63(50-57)79(62)85/h1-2,14-18,21-22,25-26,29-43,46,49-55H,23-24,27-28,47-48H2/b43-34+,77-64-
• InChIKey: MGWGVSKKPKIOBM-WGFINRKQSA-N
• XLogP: 14.70
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.29
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 140618351) is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(c2ccc(C3(c4ccc(-c5cccc(-c6ccccn6)c5)cc4)c4ccccc4-c4cc5c(cc43)-c3ccccc3C5(C#CC#CC#CC#C)C#CC#CC#CC#C)cc2)=C1.

What is the InChIKey of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is MGWGVSKKPKIOBM-WGFINRKQSA-N. The full InChI is InChI=1S/C81H46N4O/c1-4-6-8-10-12-19-44-80(45-20-13-11-9-7-5-2)72-31-16-14-29-68(72)70-55-75-71(54-74(70)80)69-30-15-17-32-73(69)81(75,65-39-35-58(36-40-65)60-25-22-26-61(51-60)76-33-18-21-46-84-76)66-41-37-59(38-42-66)78-53-64(77(56-82)83-3)52-67(86-78)43-34-57-49-62-27-23-47-85-48-24-28-63(50-57)79(62)85/h1-2,14-18,21-22,25-26,29-43,46,49-55H,23-24,27-28,47-48H2/b43-34+,77-64-.

What are the key properties of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1091.29 g/mol, XLogP of 14.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[12,12-bis(octa-1,3,5,7-tetraynyl)-6-[4-(3-pyridin-2-ylphenyl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140618351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).