18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C46H26O2 — CID 90433540

About 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 90433540) has the molecular formula C46H26O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 90433540
• Molecular Formula: C46H26O2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.19
• IUPAC Name: 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cc12
• InChI: InChI=1S/C46H26O2/c1-3-14-32-29(11-1)30-12-2-8-19-37(30)46-45(32)38-23-21-28(26-42(38)48-46)44-35-17-6-4-15-33(35)43(34-16-5-7-18-36(34)44)27-22-24-41-39(25-27)31-13-9-10-20-40(31)47-41/h1-26H
• InChIKey: MTHDXUDMBFDHIB-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 90433540) is 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cc12.

What is the InChIKey of 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is MTHDXUDMBFDHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2/c1-3-14-32-29(11-1)30-12-2-8-19-37(30)46-45(32)38-23-21-28(26-42(38)48-46)44-35-17-6-4-15-33(35)43(34-16-5-7-18-36(34)44)27-22-24-41-39(25-27)31-13-9-10-20-40(31)47-41/h1-26H.

What are the key properties of 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 610.71 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 90433540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).