21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

C41H34O2 — CID 169307146

About 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (PubChem CID 169307146) has the molecular formula C41H34O2 and a molecular weight of 558.72 g/mol. Its IUPAC name is 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
• PubChem CID: 169307146
• Molecular Formula: C41H34O2
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.26
• IUPAC Name: 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccccc2)(c2ccc3ccccc3c2)C=C1
• InChI: InChI=1S/C41H34O2/c1-4-40(5-2)36-18-12-11-17-33(36)37-32-22-21-31(42-3)26-35(32)39-34(38(37)40)23-24-41(43-39,29-15-7-6-8-16-29)30-20-19-27-13-9-10-14-28(27)25-30/h6-26H,4-5H2,1-3H3
• InChIKey: AXDGHIVUDVRAFK-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The IUPAC name of 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (CID 169307146) is 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

What is the SMILES notation for 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The canonical SMILES for 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccccc2)(c2ccc3ccccc3c2)C=C1.

What is the InChIKey of 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The InChIKey is AXDGHIVUDVRAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O2/c1-4-40(5-2)36-18-12-11-17-33(36)37-32-22-21-31(42-3)26-35(32)39-34(38(37)40)23-24-41(43-39,29-15-7-6-8-16-29)30-20-19-27-13-9-10-14-28(27)25-30/h6-26H,4-5H2,1-3H3.

What are the key properties of 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene has a molecular weight of 558.72 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 169307146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).