10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine

C172H105N9OS2 — CID 163464283

About 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine

10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine (PubChem CID 163464283) has the molecular formula C172H105N9OS2 and a molecular weight of 2377.93 g/mol. Its IUPAC name is 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine.

Molecular Properties

• Compound Name: 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine
• PubChem CID: 163464283
• Molecular Formula: C172H105N9OS2
• Molecular Weight: 2377.93 g/mol
• Exact Mass: 2375.79
• IUPAC Name: 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3c4ccc4oc5ccccc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6n(-c6ccccc6)c5c34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)c4ccccc4c4c5ccc5sc6ccccc6c54)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C46H29N3.C46H28N2S.C40H24N2O.C40H24N2S/c1-4-14-30(15-5-1)41-29-42(48-46(47-41)31-16-6-2-7-17-31)32-24-25-38-40(28-32)35-21-11-10-20-34(35)37-26-27-39-36-22-12-13-23-43(36)49(45(39)44(37)38)33-18-8-3-9-19-33;1-3-11-29(12-4-1)30-19-21-31(22-20-30)40-28-41(48-46(47-40)32-13-5-2-6-14-32)33-23-24-35-37-25-26-43-45(38-17-9-10-18-42(38)49-43)44(37)36-16-8-7-15-34(36)39(35)27-33;1-3-11-25(12-4-1)34-24-35(42-40(41-34)26-13-5-2-6-14-26)27-19-20-29-31-21-22-37-39(32-17-9-10-18-36(32)43-37)38(31)30-16-8-7-15-28(30)33(29)23-27;1-3-11-25(12-4-1)36-24-37(42-40(41-36)26-13-5-2-6-14-26)27-19-20-30-32(21-27)28-15-7-8-16-29(28)33-22-35-31-17-9-10-18-38(31)43-39(35)23-34(30)33/h1-29H;1-28H;2*1-24H
• InChIKey: BREXGLHYPILYBN-UHFFFAOYSA-N
• XLogP: 47.15
• TPSA: 121.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.93
LogP ≤ 5	47.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine?

The IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine (CID 163464283) is 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine.

What is the SMILES notation for 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine?

The canonical SMILES for 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3c4ccc4oc5ccccc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6n(-c6ccccc6)c5c34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)c4ccccc4c4c5ccc5sc6ccccc6c54)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine?

The InChIKey is BREXGLHYPILYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3.C46H28N2S.C40H24N2O.C40H24N2S/c1-4-14-30(15-5-1)41-29-42(48-46(47-41)31-16-6-2-7-17-31)32-24-25-38-40(28-32)35-21-11-10-20-34(35)37-26-27-39-36-22-12-13-23-43(36)49(45(39)44(37)38)33-18-8-3-9-19-33;1-3-11-29(12-4-1)30-19-21-31(22-20-30)40-28-41(48-46(47-40)32-13-5-2-6-14-32)33-23-24-35-37-25-26-43-45(38-17-9-10-18-42(38)49-43)44(37)36-16-8-7-15-34(36)39(35)27-33;1-3-11-25(12-4-1)34-24-35(42-40(41-34)26-13-5-2-6-14-26)27-19-20-29-31-21-22-37-39(32-17-9-10-18-36(32)43-37)38(31)30-16-8-7-15-28(30)33(29)23-27;1-3-11-25(12-4-1)36-24-37(42-40(41-36)26-13-5-2-6-14-26)27-19-20-30-32(21-27)28-15-7-8-16-29(28)33-22-35-31-17-9-10-18-38(31)43-39(35)23-34(30)33/h1-29H;1-28H;2*1-24H.

What are the key properties of 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine?

10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine has a molecular weight of 2377.93 g/mol, XLogP of 47.15, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine is sourced from PubChem (CID 163464283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).