2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine

C49H42N2O2S2 — CID 169290998

About 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine

2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine (PubChem CID 169290998) has the molecular formula C49H42N2O2S2 and a molecular weight of 755.02 g/mol. Its IUPAC name is 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine
• PubChem CID: 169290998
• Molecular Formula: C49H42N2O2S2
• Molecular Weight: 755.02 g/mol
• Exact Mass: 754.27
• IUPAC Name: 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine
• SMILES: CCC1(CC)c2cc(SC)ccc2-c2c1c1c(c3cc(SC)ccc23)OC(c2ccc(OC)cc2)(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C=C1
• InChI: InChI=1S/C49H42N2O2S2/c1-6-48(7-2)41-29-36(55-5)23-25-38(41)44-37-24-22-35(54-4)28-40(37)46-39(45(44)48)26-27-49(53-46,33-18-20-34(52-3)21-19-33)47-50-42(31-14-10-8-11-15-31)30-43(51-47)32-16-12-9-13-17-32/h8-30H,6-7H2,1-5H3
• InChIKey: WLDIPQNZEWXTJP-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.02
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine (CID 169290998) is 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine is CCC1(CC)c2cc(SC)ccc2-c2c1c1c(c3cc(SC)ccc23)OC(c2ccc(OC)cc2)(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)C=C1.

What is the InChIKey of 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine?

The InChIKey is WLDIPQNZEWXTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O2S2/c1-6-48(7-2)41-29-36(55-5)23-25-38(41)44-37-24-22-35(54-4)28-40(37)46-39(45(44)48)26-27-49(53-46,33-18-20-34(52-3)21-19-33)47-50-42(31-14-10-8-11-15-31)30-43(51-47)32-16-12-9-13-17-32/h8-30H,6-7H2,1-5H3.

What are the key properties of 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine?

2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine has a molecular weight of 755.02 g/mol, XLogP of 12.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[21,21-diethyl-5-(4-methoxyphenyl)-10,18-bis(methylsulfanyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).