6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

C169H105N13O — CID 161452638

About 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 161452638) has the molecular formula C169H105N13O and a molecular weight of 2333.79 g/mol. Its IUPAC name is 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 161452638
• Molecular Formula: C169H105N13O
• Molecular Weight: 2333.79 g/mol
• Exact Mass: 2331.86
• IUPAC Name: 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2nnc(-c3ccc4c5c6ccccc6c6ccc7ccccc7c6c5n(-c5ccccc5)c4c3)o2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c6c7ccccc7c7ccc8ccccc8c7c6n(-c6ccccc6)c5c4)cc3)nc3ccccc32)cc1.c1ccc(-n2c3cc(-c4ccc(-c5cn6cccnc6n5)cc4)ccc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1.c1ccc(-n2c3cc(-c4cccc(-c5ccncc5)n4)ccc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1
• InChI: InChI=1S/C49H31N3.C42H26N4.C40H25N3.C38H23N3O/c1-3-14-36(15-4-1)51-45-31-35(32-23-25-34(26-24-32)49-50-43-21-11-12-22-44(43)52(49)37-16-5-2-6-17-37)28-30-42(45)47-40-20-10-9-19-39(40)41-29-27-33-13-7-8-18-38(33)46(41)48(47)51;1-2-10-31(11-3-1)46-38-25-30(27-15-17-29(18-16-27)37-26-45-24-8-23-43-42(45)44-37)20-22-36(38)40-34-14-7-6-13-33(34)35-21-19-28-9-4-5-12-32(28)39(35)41(40)46;1-2-10-29(11-3-1)43-37-25-28(36-16-8-15-35(42-36)27-21-23-41-24-22-27)18-20-34(37)39-32-14-7-6-13-31(32)33-19-17-26-9-4-5-12-30(26)38(33)40(39)43;1-3-12-25(13-4-1)37-39-40-38(42-37)26-20-22-32-33(23-26)41(27-14-5-2-6-15-27)36-34-28-16-8-7-11-24(28)19-21-31(34)29-17-9-10-18-30(29)35(32)36/h1-31H;1-26H;1-25H;1-23H
• InChIKey: WASSNRPASRGEJI-UHFFFAOYSA-N
• XLogP: 43.86
• TPSA: 132.43 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2333.79
LogP ≤ 5	43.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (CID 161452638) is 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2nnc(-c3ccc4c5c6ccccc6c6ccc7ccccc7c6c5n(-c5ccccc5)c4c3)o2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c6c7ccccc7c7ccc8ccccc8c7c6n(-c6ccccc6)c5c4)cc3)nc3ccccc32)cc1.c1ccc(-n2c3cc(-c4ccc(-c5cn6cccnc6n5)cc4)ccc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1.c1ccc(-n2c3cc(-c4cccc(-c5ccncc5)n4)ccc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1.

What is the InChIKey of 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is WASSNRPASRGEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C42H26N4.C40H25N3.C38H23N3O/c1-3-14-36(15-4-1)51-45-31-35(32-23-25-34(26-24-32)49-50-43-21-11-12-22-44(43)52(49)37-16-5-2-6-17-37)28-30-42(45)47-40-20-10-9-19-39(40)41-29-27-33-13-7-8-18-38(33)46(41)48(47)51;1-2-10-31(11-3-1)46-38-25-30(27-15-17-29(18-16-27)37-26-45-24-8-23-43-42(45)44-37)20-22-36(38)40-34-14-7-6-13-33(34)35-21-19-28-9-4-5-12-32(28)39(35)41(40)46;1-2-10-29(11-3-1)43-37-25-28(36-16-8-15-35(42-36)27-21-23-41-24-22-27)18-20-34(37)39-32-14-7-6-13-31(32)33-19-17-26-9-4-5-12-30(26)38(33)40(39)43;1-3-12-25(13-4-1)37-39-40-38(42-37)26-20-22-32-33(23-26)41(27-14-5-2-6-15-27)36-34-28-16-8-7-11-24(28)19-21-31(34)29-17-9-10-18-30(29)35(32)36/h1-31H;1-26H;1-25H;1-23H.

What are the key properties of 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?

6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 2333.79 g/mol, XLogP of 43.86, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 161452638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).