21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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

C36H27NOS — CID 170016515

About 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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

21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 170016515) has the molecular formula C36H27NOS and a molecular weight of 521.69 g/mol. Its IUPAC name is 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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: 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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: 170016515
• Molecular Formula: C36H27NOS
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.18
• IUPAC Name: 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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: CSc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1
• InChI: InChI=1S/C36H27NOS/c1-35(2)31-21-23(22-37)13-18-29(31)32-27-11-7-8-12-28(27)34-30(33(32)35)19-20-36(38-34,24-9-5-4-6-10-24)25-14-16-26(39-3)17-15-25/h4-21H,1-3H3
• InChIKey: ZVPBYUWEPPDDGI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 33.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 170016515) is 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 CSc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1.

What is the InChIKey of 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 ZVPBYUWEPPDDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NOS/c1-35(2)31-21-23(22-37)13-18-29(31)32-27-11-7-8-12-28(27)34-30(33(32)35)19-20-36(38-34,24-9-5-4-6-10-24)25-14-16-26(39-3)17-15-25/h4-21H,1-3H3.

What are the key properties of 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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?

21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 521.69 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-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 170016515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).