18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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

C41H32O — CID 170015510

About 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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

18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 170015510) has the molecular formula C41H32O and a molecular weight of 540.71 g/mol. Its IUPAC name is 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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: 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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: 170015510
• Molecular Formula: C41H32O
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.25
• IUPAC Name: 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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: Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C=C3
• InChI: InChI=1S/C41H32O/c1-27-18-23-34-36(26-27)40(2,3)38-35-24-25-41(30-14-8-5-9-15-30,42-39(35)33-17-11-10-16-32(33)37(34)38)31-21-19-29(20-22-31)28-12-6-4-7-13-28/h4-26H,1-3H3
• InChIKey: PEUWBEITTFHKGB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 170015510) is 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C=C3.

What is the InChIKey of 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 PEUWBEITTFHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O/c1-27-18-23-34-36(26-27)40(2,3)38-35-24-25-41(30-14-8-5-9-15-30,42-39(35)33-17-11-10-16-32(33)37(34)38)31-21-19-29(20-22-31)28-12-6-4-7-13-28/h4-26H,1-3H3.

What are the key properties of 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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?

18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 540.71 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 170015510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).