2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine

C47H38N2O2 — CID 169291009

About 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine

2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine (PubChem CID 169291009) has the molecular formula C47H38N2O2 and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine
• PubChem CID: 169291009
• Molecular Formula: C47H38N2O2
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.29
• IUPAC Name: 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(OC)cc2)(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C=C1
• InChI: InChI=1S/C47H38N2O2/c1-4-46(5-2)39-23-15-14-22-37(39)42-35-20-12-13-21-36(35)44-38(43(42)46)28-29-47(51-44,33-24-26-34(50-3)27-25-33)45-48-40(31-16-8-6-9-17-31)30-41(49-45)32-18-10-7-11-19-32/h6-30H,4-5H2,1-3H3
• InChIKey: SMQCHOXNGHAULN-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine (CID 169291009) is 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine is CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(OC)cc2)(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C=C1.

What is the InChIKey of 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine?

The InChIKey is SMQCHOXNGHAULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O2/c1-4-46(5-2)39-23-15-14-22-37(39)42-35-20-12-13-21-36(35)44-38(43(42)46)28-29-47(51-44,33-24-26-34(50-3)27-25-33)45-48-40(31-16-8-6-9-17-31)30-41(49-45)32-18-10-7-11-19-32/h6-30H,4-5H2,1-3H3.

What are the key properties of 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine?

2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine has a molecular weight of 662.83 g/mol, XLogP of 11.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169291009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).