9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C209H131N17 — CID 162064291

About 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 162064291) has the molecular formula C209H131N17 and a molecular weight of 2880.47 g/mol. Its IUPAC name is 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 162064291
• Molecular Formula: C209H131N17
• Molecular Weight: 2880.47 g/mol
• Exact Mass: 2878.08
• IUPAC Name: 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1cncc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6c7ccc8ccccc8c7c7ccccc7c65)cc4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc2)c1
• InChI: InChI=1S/C56H35N5.3C51H32N4/c1-2-12-45-38(9-1)27-30-49-53(45)46-13-3-4-14-47(46)55-54(49)48-15-5-6-16-52(48)61(55)44-28-25-40(26-29-44)51-33-50(39-21-17-36(18-22-39)42-10-7-31-57-34-42)59-56(60-51)41-23-19-37(20-24-41)43-11-8-32-58-35-43;1-2-13-37(14-3-1)51-53-45(35-23-21-34(22-24-35)44-19-10-11-31-52-44)32-46(54-51)36-25-28-38(29-26-36)55-47-20-9-8-18-42(47)49-43-30-27-33-12-4-5-15-39(33)48(43)40-16-6-7-17-41(40)50(49)55;1-2-12-37(13-3-1)51-53-45(35-22-20-33(21-23-35)38-14-10-30-52-32-38)31-46(54-51)36-24-27-39(28-25-36)55-47-19-9-8-18-43(47)49-44-29-26-34-11-4-5-15-40(34)48(44)41-16-6-7-17-42(41)50(49)55;1-2-11-38(12-3-1)51-53-45(36-20-18-33(19-21-36)34-28-30-52-31-29-34)32-46(54-51)37-22-25-39(26-23-37)55-47-17-9-8-16-43(47)49-44-27-24-35-10-4-5-13-40(35)48(44)41-14-6-7-15-42(41)50(49)55/h1-35H;3*1-32H
• InChIKey: ZAGDCRULYXKZKB-UHFFFAOYSA-N
• XLogP: 53.45
• TPSA: 187.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2880.47
LogP ≤ 5	53.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 162064291) is 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)cc3)n2)cc1.c1cncc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6c7ccc8ccccc8c7c7ccccc7c65)cc4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc2)c1.

What is the InChIKey of 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is ZAGDCRULYXKZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5.3C51H32N4/c1-2-12-45-38(9-1)27-30-49-53(45)46-13-3-4-14-47(46)55-54(49)48-15-5-6-16-52(48)61(55)44-28-25-40(26-29-44)51-33-50(39-21-17-36(18-22-39)42-10-7-31-57-34-42)59-56(60-51)41-23-19-37(20-24-41)43-11-8-32-58-35-43;1-2-13-37(14-3-1)51-53-45(35-23-21-34(22-24-35)44-19-10-11-31-52-44)32-46(54-51)36-25-28-38(29-26-36)55-47-20-9-8-18-42(47)49-43-30-27-33-12-4-5-15-39(33)48(43)40-16-6-7-17-41(40)50(49)55;1-2-12-37(13-3-1)51-53-45(35-22-20-33(21-23-35)38-14-10-30-52-32-38)31-46(54-51)36-24-27-39(28-25-36)55-47-19-9-8-18-43(47)49-44-29-26-34-11-4-5-15-40(34)48(44)41-16-6-7-17-42(41)50(49)55;1-2-11-38(12-3-1)51-53-45(36-20-18-33(19-21-36)34-28-30-52-31-29-34)32-46(54-51)37-22-25-39(26-23-37)55-47-17-9-8-16-43(47)49-44-27-24-35-10-4-5-13-40(35)48(44)41-14-6-7-15-42(41)50(49)55/h1-35H;3*1-32H.

What are the key properties of 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 2880.47 g/mol, XLogP of 53.45, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-[4-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 162064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).