5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C42H26O2 — CID 58004208

About 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 58004208) has the molecular formula C42H26O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
• PubChem CID: 58004208
• Molecular Formula: C42H26O2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.19
• IUPAC Name: 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2cccc(-c3cc4oc5ccc(-c6ccccc6)cc5c4c4c3oc3ccc(-c5ccccc5)cc34)c2)cc1
• InChI: InChI=1S/C42H26O2/c1-4-11-27(12-5-1)30-17-10-18-33(23-30)34-26-39-40(35-24-31(19-21-37(35)43-39)28-13-6-2-7-14-28)41-36-25-32(29-15-8-3-9-16-29)20-22-38(36)44-42(34)41/h1-26H
• InChIKey: DCOMBPSWXBUFTQ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?

The IUPAC name of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 58004208) is 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

What is the SMILES notation for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?

The canonical SMILES for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is c1ccc(-c2cccc(-c3cc4oc5ccc(-c6ccccc6)cc5c4c4c3oc3ccc(-c5ccccc5)cc34)c2)cc1.

What is the InChIKey of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?

The InChIKey is DCOMBPSWXBUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O2/c1-4-11-27(12-5-1)30-17-10-18-33(23-30)34-26-39-40(35-24-31(19-21-37(35)43-39)28-13-6-2-7-14-28)41-36-25-32(29-15-8-3-9-16-29)20-22-38(36)44-42(34)41/h1-26H.

What are the key properties of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?

5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 562.67 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 58004208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).