5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C42H32O3 — CID 170015504

About 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 170015504) has the molecular formula C42H32O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 170015504
• Molecular Formula: C42H32O3
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.24
• IUPAC Name: 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: COc1ccc(C2(c3ccc4oc5ccccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1
• InChI: InChI=1S/C42H32O3/c1-25-13-19-32-35(23-25)41(2,3)39-33-21-22-42(26-14-17-28(43-4)18-15-26,45-40(33)31-11-6-5-10-30(31)38(32)39)27-16-20-37-34(24-27)29-9-7-8-12-36(29)44-37/h5-24H,1-4H3
• InChIKey: XEIPJRVXEJKPLH-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 170015504) is 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is COc1ccc(C2(c3ccc4oc5ccccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1.

What is the InChIKey of 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is XEIPJRVXEJKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O3/c1-25-13-19-32-35(23-25)41(2,3)39-33-21-22-42(26-14-17-28(43-4)18-15-26,45-40(33)31-11-6-5-10-30(31)38(32)39)27-16-20-37-34(24-27)29-9-7-8-12-36(29)44-37/h5-24H,1-4H3.

What are the key properties of 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 584.72 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170015504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).