15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C198H126N16 — CID 159631402

About 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 159631402) has the molecular formula C198H126N16 and a molecular weight of 2729.30 g/mol. Its IUPAC name is 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 159631402
• Molecular Formula: C198H126N16
• Molecular Weight: 2729.30 g/mol
• Exact Mass: 2727.04
• IUPAC Name: 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)c4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)cc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)c4)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6nc7cccc8c7n6-c6ccccc6-c6ccccc6-8)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C53H34N4.C51H32N4.2C47H30N4/c1-3-15-35(16-4-1)37-19-11-22-40(31-37)49-34-48(36-17-5-2-6-18-36)54-52(55-49)41-23-12-20-38(32-41)39-21-13-24-42(33-39)53-56-47-29-14-28-46-44-26-8-7-25-43(44)45-27-9-10-30-50(45)57(53)51(46)47;1-2-14-34(15-3-1)46-32-47(38-28-27-33-13-4-5-16-35(33)29-38)53-50(52-46)39-19-10-17-36(30-39)37-18-11-20-40(31-37)51-54-45-25-12-24-44-42-22-7-6-21-41(42)43-23-8-9-26-48(43)55(51)49(44)45;1-3-14-31(15-4-1)42-30-43(32-16-5-2-6-17-32)49-46(48-42)35-20-11-18-33(28-35)34-19-12-21-36(29-34)47-50-41-26-13-25-40-38-23-8-7-22-37(38)39-24-9-10-27-44(39)51(47)45(40)41;1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)49-46(48-42)36-18-11-17-35(29-36)31-25-27-34(28-26-31)47-50-41-23-12-22-40-38-20-8-7-19-37(38)39-21-9-10-24-44(39)51(47)45(40)41/h1-34H;1-32H;2*1-30H
• InChIKey: MPEDPJPYGPHEKS-UHFFFAOYSA-N
• XLogP: 50.01
• TPSA: 174.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2729.30
LogP ≤ 5	50.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 159631402) is 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)c4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)cc4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6cccc7c6n5-c5ccccc5-c5ccccc5-7)c4)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6nc7cccc8c7n6-c6ccccc6-c6ccccc6-8)c5)c4)n3)c2)cc1.

What is the InChIKey of 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is MPEDPJPYGPHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4.C51H32N4.2C47H30N4/c1-3-15-35(16-4-1)37-19-11-22-40(31-37)49-34-48(36-17-5-2-6-18-36)54-52(55-49)41-23-12-20-38(32-41)39-21-13-24-42(33-39)53-56-47-29-14-28-46-44-26-8-7-25-43(44)45-27-9-10-30-50(45)57(53)51(46)47;1-2-14-34(15-3-1)46-32-47(38-28-27-33-13-4-5-16-35(33)29-38)53-50(52-46)39-19-10-17-36(30-39)37-18-11-20-40(31-37)51-54-45-25-12-24-44-42-22-7-6-21-41(42)43-23-8-9-26-48(43)55(51)49(44)45;1-3-14-31(15-4-1)42-30-43(32-16-5-2-6-17-32)49-46(48-42)35-20-11-18-33(28-35)34-19-12-21-36(29-34)47-50-41-26-13-25-40-38-23-8-7-22-37(38)39-24-9-10-27-44(39)51(47)45(40)41;1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)49-46(48-42)36-18-11-17-35(29-36)31-25-27-34(28-26-31)47-50-41-23-12-22-40-38-20-8-7-19-37(38)39-21-9-10-24-44(39)51(47)45(40)41/h1-34H;1-32H;2*1-30H.

What are the key properties of 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 2729.30 g/mol, XLogP of 50.01, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 159631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).