4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C43H28N2OS — CID 134218093

About 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134218093) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 134218093
• Molecular Formula: C43H28N2OS
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.19
• IUPAC Name: 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccc3oc4ccccc4c3c2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cc3)c21
• InChI: InChI=1S/C43H28N2OS/c1-43(2)32-23-24-34-37(29-13-6-8-17-33(29)46-34)36(32)31-16-10-15-28(38(31)43)25-19-21-26(22-20-25)39-41-40(30-14-7-9-18-35(30)47-41)45-42(44-39)27-11-4-3-5-12-27/h3-24H,1-2H3
• InChIKey: GJQOCISRNMERQA-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 134218093) is 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccc3oc4ccccc4c3c2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cc3)c21.

What is the InChIKey of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is GJQOCISRNMERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-43(2)32-23-24-34-37(29-13-6-8-17-33(29)46-34)36(32)31-16-10-15-28(38(31)43)25-19-21-26(22-20-25)39-41-40(30-14-7-9-18-35(30)47-41)45-42(44-39)27-11-4-3-5-12-27/h3-24H,1-2H3.

What are the key properties of 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 620.78 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134218093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).