5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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

C43H41NO — CID 169307171

About 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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

5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 169307171) has the molecular formula C43H41NO and a molecular weight of 587.81 g/mol. Its IUPAC name is 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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: 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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: 169307171
• Molecular Formula: C43H41NO
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.32
• IUPAC Name: 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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: CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1
• InChI: InChI=1S/C43H41NO/c1-40(2,3)28-14-18-30(19-15-28)43(31-20-16-29(17-21-31)41(4,5)6)24-23-35-38-37(32-11-9-10-12-33(32)39(35)45-43)34-22-13-27(26-44)25-36(34)42(38,7)8/h9-25H,1-8H3
• InChIKey: DDTIBCOPXXUUQA-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 169307171) is 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1.

What is the InChIKey of 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 DDTIBCOPXXUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41NO/c1-40(2,3)28-14-18-30(19-15-28)43(31-20-16-29(17-21-31)41(4,5)6)24-23-35-38-37(32-11-9-10-12-33(32)39(35)45-43)34-22-13-27(26-44)25-36(34)42(38,7)8/h9-25H,1-8H3.

What are the key properties of 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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?

5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 587.81 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-tert-butylphenyl)-21,21-dimethyl-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 169307171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).