9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

C126H71N23O2S2 — CID 157130509

About 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (PubChem CID 157130509) has the molecular formula C126H71N23O2S2 and a molecular weight of 2003.25 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
• PubChem CID: 157130509
• Molecular Formula: C126H71N23O2S2
• Molecular Weight: 2003.25 g/mol
• Exact Mass: 2001.56
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5sc6ccccc6c5c5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccncc5c5c6oc7ccncc7c6c6c(c7cnccc7n6-c6ccccc6)c54)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4nccnc4c4c5sc6nccnc6c5c5c(c6nccnc6n5-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C48H28N8O.C39H21N11S.C39H22N4OS/c1-4-10-29(11-5-1)30-16-18-32(19-17-30)47-52-46(31-12-6-2-7-13-31)53-48(54-47)56-38-21-24-50-27-35(38)41-44(56)40-34-26-49-23-20-37(34)55(33-14-8-3-9-15-33)43(40)42-36-28-51-25-22-39(36)57-45(41)42;1-4-10-22(11-5-1)34-46-35(23-12-6-2-7-13-23)48-39(47-34)50-32-25-28-36(43-19-16-40-28)49(24-14-8-3-9-15-24)31(25)27-30-38(45-21-18-42-30)51-33(27)26(32)29-37(50)44-20-17-41-29;1-3-11-23(12-4-1)28-21-29(24-13-5-2-6-14-24)42-39(41-28)43-30-22-40-20-19-25(30)34-36(43)33-26-15-7-9-17-31(26)44-37(33)35-27-16-8-10-18-32(27)45-38(34)35/h1-28H;1-21H;1-22H
• InChIKey: AIZYTVRIDSHJHZ-UHFFFAOYSA-N
• XLogP: 29.86
• TPSA: 282.95 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.25
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (CID 157130509) is 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5sc6ccccc6c5c5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccncc5c5c6oc7ccncc7c6c6c(c7cnccc7n6-c6ccccc6)c54)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4nccnc4c4c5sc6nccnc6c5c5c(c6nccnc6n5-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?

The InChIKey is AIZYTVRIDSHJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N8O.C39H21N11S.C39H22N4OS/c1-4-10-29(11-5-1)30-16-18-32(19-17-30)47-52-46(31-12-6-2-7-13-31)53-48(54-47)56-38-21-24-50-27-35(38)41-44(56)40-34-26-49-23-20-37(34)55(33-14-8-3-9-15-33)43(40)42-36-28-51-25-22-39(36)57-45(41)42;1-4-10-22(11-5-1)34-46-35(23-12-6-2-7-13-23)48-39(47-34)50-32-25-28-36(43-19-16-40-28)49(24-14-8-3-9-15-24)31(25)27-30-38(45-21-18-42-30)51-33(27)26(32)29-37(50)44-20-17-41-29;1-3-11-23(12-4-1)28-21-29(24-13-5-2-6-14-24)42-39(41-28)43-30-22-40-20-19-25(30)34-36(43)33-26-15-7-9-17-31(26)44-37(33)35-27-16-8-10-18-32(27)45-38(34)35/h1-28H;1-21H;1-22H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?

9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene has a molecular weight of 2003.25 g/mol, XLogP of 29.86, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-18-oxa-27-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-4,7,13,16,18,22,25,27-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-5,14,18,23,27-pentazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is sourced from PubChem (CID 157130509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).