18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C48H31N3OS — CID 163439792

About 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 163439792) has the molecular formula C48H31N3OS and a molecular weight of 697.86 g/mol. Its IUPAC name is 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• PubChem CID: 163439792
• Molecular Formula: C48H31N3OS
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.22
• IUPAC Name: 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• SMILES: CCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5oc4c32)cc1
• InChI: InChI=1S/C48H31N3OS/c1-2-33-43(29-15-5-3-6-16-29)49-48(31-17-7-4-8-18-31)50-44(33)30-25-27-32(28-26-30)51-37-22-12-9-19-34(37)42-45(51)46-40(35-20-10-13-23-38(35)52-46)41-36-21-11-14-24-39(36)53-47(41)42/h3-28H,2H2,1H3
• InChIKey: AXNXIAHJIFBWAB-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The IUPAC name of 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 163439792) is 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

What is the SMILES notation for 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The canonical SMILES for 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is CCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5oc4c32)cc1.

What is the InChIKey of 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The InChIKey is AXNXIAHJIFBWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3OS/c1-2-33-43(29-15-5-3-6-16-29)49-48(31-17-7-4-8-18-31)50-44(33)30-25-27-32(28-26-30)51-37-22-12-9-19-34(37)42-45(51)46-40(35-20-10-13-23-38(35)52-46)41-36-21-11-14-24-39(36)53-47(41)42/h3-28H,2H2,1H3.

What are the key properties of 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 697.86 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 163439792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).