14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C76H50O2 — CID 167253234

About 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 167253234) has the molecular formula C76H50O2 and a molecular weight of 995.23 g/mol. Its IUPAC name is 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 167253234
• Molecular Formula: C76H50O2
• Molecular Weight: 995.23 g/mol
• Exact Mass: 994.38
• IUPAC Name: 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3cc(-c4ccc5c(-c6ccc7c8c(cccc68)Oc6ccccc6-7)c6ccccc6c(-c6ccc(C(C)C)cc6)c5c4)ccc23)cc1
• InChI: InChI=1S/C76H50O2/c1-44(2)46-30-32-48(33-31-46)72-54-17-5-6-18-55(54)73(61-40-38-59-51-14-8-10-22-67(51)77-69-24-12-20-57(61)75(59)69)64-37-35-49(42-65(64)72)50-34-36-63-66(43-50)74(56-19-7-4-16-53(56)71(63)47-28-26-45(3)27-29-47)62-41-39-60-52-15-9-11-23-68(52)78-70-25-13-21-58(62)76(60)70/h4-44H,1-3H3
• InChIKey: LQFJVGKQRZWNLO-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.23
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 167253234) is 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is Cc1ccc(-c2c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3cc(-c4ccc5c(-c6ccc7c8c(cccc68)Oc6ccccc6-7)c6ccccc6c(-c6ccc(C(C)C)cc6)c5c4)ccc23)cc1.

What is the InChIKey of 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is LQFJVGKQRZWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50O2/c1-44(2)46-30-32-48(33-31-46)72-54-17-5-6-18-55(54)73(61-40-38-59-51-14-8-10-22-67(51)77-69-24-12-20-57(61)75(59)69)64-37-35-49(42-65(64)72)50-34-36-63-66(43-50)74(56-19-7-4-16-53(56)71(63)47-28-26-45(3)27-29-47)62-41-39-60-52-15-9-11-23-68(52)78-70-25-13-21-58(62)76(60)70/h4-44H,1-3H3.

What are the key properties of 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 995.23 g/mol, XLogP of 21.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[10-(4-methylphenyl)-9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-2-yl]-10-(4-propan-2-ylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 167253234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).