20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

C120H74N10OS — CID 159204950

About 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 159204950) has the molecular formula C120H74N10OS and a molecular weight of 1704.05 g/mol. Its IUPAC name is 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• PubChem CID: 159204950
• Molecular Formula: C120H74N10OS
• Molecular Weight: 1704.05 g/mol
• Exact Mass: 1702.58
• IUPAC Name: 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-n3c4cnccc4c4ccc5sc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(c43)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3c4cc(-c5ccc6ccccc6n5)ccc4c4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C50H32N4.C37H22N2O.C33H20N4S/c1-5-18-34(19-6-1)47-51-48(35-20-7-2-8-21-35)53-49(52-47)54-43-32-29-33-17-13-14-26-38(33)44(43)40-30-31-42-45(46(40)54)39-27-15-16-28-41(39)50(42,36-22-9-3-10-23-36)37-24-11-4-12-25-37;1-2-11-25(12-3-1)39-32-16-8-5-13-27(32)34-29-22-24(31-21-19-23-10-4-7-15-30(23)38-31)18-20-26(29)37-35(36(34)39)28-14-6-9-17-33(28)40-37;1-3-9-21(10-4-1)26-19-30(36-33(35-26)22-11-5-2-6-12-22)37-27-20-34-18-17-23(27)24-15-16-29-31(32(24)37)25-13-7-8-14-28(25)38-29/h1-32H;1-22H;1-20H
• InChIKey: KPTMURPWTBAPMG-UHFFFAOYSA-N
• XLogP: 30.54
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.05
LogP ≤ 5	30.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (CID 159204950) is 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is c1ccc(-c2cc(-n3c4cnccc4c4ccc5sc6ccccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(c43)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3c4cc(-c5ccc6ccccc6n5)ccc4c4oc5ccccc5c4c32)cc1.

What is the InChIKey of 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The InChIKey is KPTMURPWTBAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4.C37H22N2O.C33H20N4S/c1-5-18-34(19-6-1)47-51-48(35-20-7-2-8-21-35)53-49(52-47)54-43-32-29-33-17-13-14-26-38(33)44(43)40-30-31-42-45(46(40)54)39-27-15-16-28-41(39)50(42,36-22-9-3-10-23-36)37-24-11-4-12-25-37;1-2-11-25(12-3-1)39-32-16-8-5-13-27(32)34-29-22-24(31-21-19-23-10-4-7-15-30(23)38-31)18-20-26(29)37-35(36(34)39)28-14-6-9-17-33(28)40-37;1-3-9-21(10-4-1)26-19-30(36-33(35-26)22-11-5-2-6-12-22)37-27-20-34-18-17-23(27)24-15-16-29-31(32(24)37)25-13-7-8-14-28(25)38-29/h1-32H;1-22H;1-20H.

What are the key properties of 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 1704.05 g/mol, XLogP of 30.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,6-diphenylpyrimidin-4-yl)-9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenyl-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;24-phenyl-14-quinolin-2-yl-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 159204950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).