21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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

C173H107N15OS3 — CID 157252025

About 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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

21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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 (PubChem CID 157252025) has the molecular formula C173H107N15OS3 and a molecular weight of 2508.06 g/mol. Its IUPAC name is 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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.

Molecular Properties

• Compound Name: 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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
• PubChem CID: 157252025
• Molecular Formula: C173H107N15OS3
• Molecular Weight: 2508.06 g/mol
• Exact Mass: 2505.79
• IUPAC Name: 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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
• SMILES: CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3cc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)ccc3n2)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccnc5)c4c4sc5ccccc5c4c32)cc1
• InChI: InChI=1S/C50H30N4S.C46H28N4S.C42H28N4O.C35H21N3S/c1-4-16-31(17-5-1)46-38-30-34(28-29-39(38)51-50(52-46)32-18-6-2-7-19-32)54-41-26-14-11-23-36(41)44-43-35-22-10-13-25-40(35)53(33-20-8-3-9-21-33)47(43)45-37-24-12-15-27-42(37)55-49(45)48(44)54;1-4-16-29(17-5-1)35-28-39(48-46(47-35)30-18-6-2-7-19-30)50-37-26-14-11-23-33(37)41-40-32-22-10-13-25-36(32)49(31-20-8-3-9-21-31)43(40)42-34-24-12-15-27-38(34)51-45(42)44(41)50;1-42(2)30-22-12-9-19-27(30)33-34-28-20-10-13-23-31(28)46(37(34)35-29-21-11-14-24-32(29)47-38(35)36(33)42)41-44-39(25-15-5-3-6-16-25)43-40(45-41)26-17-7-4-8-18-26;1-2-11-22(12-3-1)37-27-17-7-4-14-24(27)30-31-25-15-5-8-18-28(25)38(23-13-10-20-36-21-23)34(31)35-32(33(30)37)26-16-6-9-19-29(26)39-35/h1-30H;1-28H;3-24H,1-2H3;1-21H
• InChIKey: AWLKGAZDIYEFGI-UHFFFAOYSA-N
• XLogP: 46.05
• TPSA: 150.77 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2508.06
LogP ≤ 5	46.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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?

The IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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 (CID 157252025) is 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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.

What is the SMILES notation for 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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?

The canonical SMILES for 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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 is CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3cc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)ccc3n2)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccnc5)c4c4sc5ccccc5c4c32)cc1.

What is the InChIKey of 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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?

The InChIKey is AWLKGAZDIYEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S.C46H28N4S.C42H28N4O.C35H21N3S/c1-4-16-31(17-5-1)46-38-30-34(28-29-39(38)51-50(52-46)32-18-6-2-7-19-32)54-41-26-14-11-23-36(41)44-43-35-22-10-13-25-40(35)53(33-20-8-3-9-21-33)47(43)45-37-24-12-15-27-42(37)55-49(45)48(44)54;1-4-16-29(17-5-1)35-28-39(48-46(47-35)30-18-6-2-7-19-30)50-37-26-14-11-23-33(37)41-40-32-22-10-13-25-36(32)49(31-20-8-3-9-21-31)43(40)42-34-24-12-15-27-38(34)51-45(42)44(41)50;1-42(2)30-22-12-9-19-27(30)33-34-28-20-10-13-23-31(28)46(37(34)35-29-21-11-14-24-32(29)47-38(35)36(33)42)41-44-39(25-15-5-3-6-16-25)43-40(45-41)26-17-7-4-8-18-26;1-2-11-22(12-3-1)37-27-17-7-4-14-24(27)30-31-25-15-5-8-18-28(25)38(23-13-10-20-36-21-23)34(31)35-32(33(30)37)26-16-6-9-19-29(26)39-35/h1-30H;1-28H;3-24H,1-2H3;1-21H.

What are the key properties of 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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?

21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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 has a molecular weight of 2508.06 g/mol, XLogP of 46.05, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(2,6-diphenylpyrimidin-4-yl)-9-phenyl-18-thia-9,21-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;21-(2,4-diphenylquinazolin-6-yl)-9-phenyl-18-thia-9,21-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-oxa-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-phenyl-21-pyridin-3-yl-18-thia-9,21-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 is sourced from PubChem (CID 157252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).