2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

C52H39FN2O3 — CID 169291080

About 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 169291080) has the molecular formula C52H39FN2O3 and a molecular weight of 758.89 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 169291080
• Molecular Formula: C52H39FN2O3
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.29
• IUPAC Name: 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(F)cc1)(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)O3
• InChI: InChI=1S/C52H39FN2O3/c1-51(2)42-21-12-11-20-38(42)47-40-29-45(56-3)46(57-4)30-41(40)49-39(48(47)51)26-27-52(58-49,35-22-24-37(53)25-23-35)36-19-13-18-34(28-36)50-54-43(32-14-7-5-8-15-32)31-44(55-50)33-16-9-6-10-17-33/h5-31H,1-4H3
• InChIKey: RSFZUJQOUMHUCT-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (CID 169291080) is 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(F)cc1)(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)O3.

What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is RSFZUJQOUMHUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39FN2O3/c1-51(2)42-21-12-11-20-38(42)47-40-29-45(56-3)46(57-4)30-41(40)49-39(48(47)51)26-27-52(58-49,35-22-24-37(53)25-23-35)36-19-13-18-34(28-36)50-54-43(32-14-7-5-8-15-32)31-44(55-50)33-16-9-6-10-17-33/h5-31H,1-4H3.

What are the key properties of 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?

2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 758.89 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).