5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile

C42H31NO2 — CID 169307100

About 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile

5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile (PubChem CID 169307100) has the molecular formula C42H31NO2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile
• PubChem CID: 169307100
• Molecular Formula: C42H31NO2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.24
• IUPAC Name: 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile
• SMILES: COc1ccc(C2(c3ccc(-c4ccccc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1
• InChI: InChI=1S/C42H31NO2/c1-41(2)37-25-27(26-43)13-22-35(37)38-33-11-7-8-12-34(33)40-36(39(38)41)23-24-42(45-40,31-18-20-32(44-3)21-19-31)30-16-14-29(15-17-30)28-9-5-4-6-10-28/h4-25H,1-3H3
• InChIKey: QEZDGWLMPHHDET-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile?

The IUPAC name of 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile (CID 169307100) is 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile.

What is the SMILES notation for 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile?

The canonical SMILES for 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile is COc1ccc(C2(c3ccc(-c4ccccc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1.

What is the InChIKey of 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile?

The InChIKey is QEZDGWLMPHHDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NO2/c1-41(2)37-25-27(26-43)13-22-35(37)38-33-11-7-8-12-34(33)40-36(39(38)41)23-24-42(45-40,31-18-20-32(44-3)21-19-31)30-16-14-29(15-17-30)28-9-5-4-6-10-28/h4-25H,1-3H3.

What are the key properties of 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile?

5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile has a molecular weight of 581.72 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-21,21-dimethyl-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-carbonitrile is sourced from PubChem (CID 169307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).