12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C47H25NO2 — CID 140778853

About 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 140778853) has the molecular formula C47H25NO2 and a molecular weight of 635.72 g/mol. Its IUPAC name is 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 140778853
• Molecular Formula: C47H25NO2
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.19
• IUPAC Name: 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [C-]#[N+]c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1
• InChI: InChI=1S/C47H25NO2/c1-48-27-20-21-38-39(26-27)45(37-24-25-43-46-30(14-8-15-33(37)46)28-10-4-6-17-40(28)50-43)32-13-3-2-12-31(32)44(38)36-23-22-35-29-11-5-7-18-41(29)49-42-19-9-16-34(36)47(35)42/h2-26H
• InChIKey: GGZDVINTANECON-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 22.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 140778853) is 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [C-]#[N+]c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.

What is the InChIKey of 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is GGZDVINTANECON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25NO2/c1-48-27-20-21-38-39(26-27)45(37-24-25-43-46-30(14-8-15-33(37)46)28-10-4-6-17-40(28)50-43)32-13-3-2-12-31(32)44(38)36-23-22-35-29-11-5-7-18-41(29)49-42-19-9-16-34(36)47(35)42/h2-26H.

What are the key properties of 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 635.72 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-isocyano-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 140778853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).