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

C114H66N10O3S2 — CID 159643629

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

9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 159643629) has the molecular formula C114H66N10O3S2 and a molecular weight of 1687.98 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 159643629
• Molecular Formula: C114H66N10O3S2
• Molecular Weight: 1687.98 g/mol
• Exact Mass: 1686.48
• IUPAC Name: 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6sc5c5oc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3c3oc5ccccc5c3c3c5ccccc5n(-c5ccccc5)c34)n2)cc1.c1cncc(-n2c3ccccc3c3c4c5ccccc5sc4c4oc5ccccc5c4c32)c1
• InChI: InChI=1S/C45H27N5O.C40H23N3OS.C29H16N2OS/c1-4-16-28(17-5-1)43-46-44(29-18-6-2-7-19-29)48-45(47-43)50-35-26-14-11-23-32(35)39-40-37(38-33-24-12-15-27-36(33)51-42(38)41(39)50)31-22-10-13-25-34(31)49(40)30-20-8-3-9-21-30;1-3-13-24(14-4-1)29-23-33(42-40(41-29)25-15-5-2-6-16-25)43-30-20-10-7-17-26(30)34-35-28-19-9-12-22-32(28)45-39(35)38-36(37(34)43)27-18-8-11-21-31(27)44-38;1-4-12-21-18(9-1)24-25-20-11-3-6-14-23(20)33-29(25)28-26(19-10-2-5-13-22(19)32-28)27(24)31(21)17-8-7-15-30-16-17/h1-27H;1-23H;1-16H
• InChIKey: MQRHPSUDWYGXJD-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 136.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.98
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 159643629) is 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

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

The canonical SMILES for 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6sc5c5oc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3c3oc5ccccc5c3c3c5ccccc5n(-c5ccccc5)c34)n2)cc1.c1cncc(-n2c3ccccc3c3c4c5ccccc5sc4c4oc5ccccc5c4c32)c1.

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

The InChIKey is MQRHPSUDWYGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O.C40H23N3OS.C29H16N2OS/c1-4-16-28(17-5-1)43-46-44(29-18-6-2-7-19-29)48-45(47-43)50-35-26-14-11-23-32(35)39-40-37(38-33-24-12-15-27-36(33)51-42(38)41(39)50)31-22-10-13-25-34(31)49(40)30-20-8-3-9-21-30;1-3-13-24(14-4-1)29-23-33(42-40(41-29)25-15-5-2-6-16-25)43-30-20-10-7-17-26(30)34-35-28-19-9-12-22-32(28)45-39(35)38-36(37(34)43)27-18-8-11-21-31(27)44-38;1-4-12-21-18(9-1)24-25-20-11-3-6-14-23(20)33-29(25)28-26(19-10-2-5-13-22(19)32-28)27(24)31(21)17-8-7-15-30-16-17/h1-27H;1-23H;1-16H.

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

9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 1687.98 g/mol, XLogP of 30.92, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-pyridin-3-yl-18-oxa-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 159643629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).