2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C65H41N3O2 — CID 155246523

About 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246523) has the molecular formula C65H41N3O2 and a molecular weight of 896.06 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246523
• Molecular Formula: C65H41N3O2
• Molecular Weight: 896.06 g/mol
• Exact Mass: 895.32
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: C1=CC(c2c3c(cc4c(-c5cccc(-c6ccc(-c7cc(-c8ccc(-c9cccc%10c9oc9ccccc9%10)cc8)nc(-c8ccccc8)n7)cc6)c5)nc5ccccc5c24)oc2ccccc23)=CCC1
• InChI: InChI=1S/C65H41N3O2/c1-3-15-44(16-4-1)60-61-51-22-7-10-26-54(51)66-63(53(61)38-59-62(60)52-23-9-12-28-58(52)69-59)47-20-13-19-46(37-47)40-29-33-42(34-30-40)55-39-56(68-65(67-55)45-17-5-2-6-18-45)43-35-31-41(32-36-43)48-24-14-25-50-49-21-8-11-27-57(49)70-64(48)50/h2-3,5-39H,1,4H2
• InChIKey: LPZCFBXRBFSFOY-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.06
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246523) is 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is C1=CC(c2c3c(cc4c(-c5cccc(-c6ccc(-c7cc(-c8ccc(-c9cccc%10c9oc9ccccc9%10)cc8)nc(-c8ccccc8)n7)cc6)c5)nc5ccccc5c24)oc2ccccc23)=CCC1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is LPZCFBXRBFSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3O2/c1-3-15-44(16-4-1)60-61-51-22-7-10-26-54(51)66-63(53(61)38-59-62(60)52-23-9-12-28-58(52)69-59)47-20-13-19-46(37-47)40-29-33-42(34-30-40)55-39-56(68-65(67-55)45-17-5-2-6-18-45)43-35-31-41(32-36-43)48-24-14-25-50-49-21-8-11-27-57(49)70-64(48)50/h2-3,5-39H,1,4H2.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 896.06 g/mol, XLogP of 17.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).