16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C160H102N14 — CID 158993531

About 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 158993531) has the molecular formula C160H102N14 and a molecular weight of 2220.67 g/mol. Its IUPAC name is 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

• Compound Name: 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
• PubChem CID: 158993531
• Molecular Formula: C160H102N14
• Molecular Weight: 2220.67 g/mol
• Exact Mass: 2218.84
• IUPAC Name: 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
• SMILES: c1ccc(-c2c3c4c(cccc4n2-c2ncccn2)-c2ccccc2-c2ccccc2-3)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c(-c5ccccc5)c5c6c(cccc64)-c4ccccc4-c4ccccc4-5)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C47H30N4.C42H27N3.C41H26N4.C30H19N3/c1-4-16-31(17-5-1)44-43-40-27-13-12-26-38(40)36-24-10-11-25-37(36)39-28-15-29-41(42(39)43)51(44)35-23-14-22-34(30-35)47-49-45(32-18-6-2-7-19-32)48-46(50-47)33-20-8-3-9-21-33;1-4-15-28(16-5-1)36-27-37(29-17-6-2-7-18-29)44-42(43-36)45-38-26-14-25-34-32-22-11-10-21-31(32)33-23-12-13-24-35(33)40(39(34)38)41(45)30-19-8-3-9-20-30;1-4-15-27(16-5-1)38-37-34-24-13-12-23-32(34)30-21-10-11-22-31(30)33-25-14-26-35(36(33)37)45(38)41-43-39(28-17-6-2-7-18-28)42-40(44-41)29-19-8-3-9-20-29;1-2-10-20(11-3-1)29-28-25-15-7-6-14-23(25)21-12-4-5-13-22(21)24-16-8-17-26(27(24)28)33(29)30-31-18-9-19-32-30/h1-30H;1-27H;1-26H;1-19H
• InChIKey: JQLMYYBIFSCBMJ-UHFFFAOYSA-N
• XLogP: 40.07
• TPSA: 148.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.67
LogP ≤ 5	40.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 158993531) is 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

What is the SMILES notation for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The canonical SMILES for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is c1ccc(-c2c3c4c(cccc4n2-c2ncccn2)-c2ccccc2-c2ccccc2-3)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c(-c5ccccc5)c5c6c(cccc64)-c4ccccc4-c4ccccc4-5)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1.

What is the InChIKey of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The InChIKey is JQLMYYBIFSCBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4.C42H27N3.C41H26N4.C30H19N3/c1-4-16-31(17-5-1)44-43-40-27-13-12-26-38(40)36-24-10-11-25-37(36)39-28-15-29-41(42(39)43)51(44)35-23-14-22-34(30-35)47-49-45(32-18-6-2-7-19-32)48-46(50-47)33-20-8-3-9-21-33;1-4-15-28(16-5-1)36-27-37(29-17-6-2-7-18-29)44-42(43-36)45-38-26-14-25-34-32-22-11-10-21-31(32)33-23-12-13-24-35(33)40(39(34)38)41(45)30-19-8-3-9-20-30;1-4-15-27(16-5-1)38-37-34-24-13-12-23-32(34)30-21-10-11-22-31(30)33-25-14-26-35(36(33)37)45(38)41-43-39(28-17-6-2-7-18-28)42-40(44-41)29-19-8-3-9-20-29;1-2-10-20(11-3-1)29-28-25-15-7-6-14-23(25)21-12-4-5-13-22(21)24-16-8-17-26(27(24)28)33(29)30-31-18-9-19-32-30/h1-30H;1-27H;1-26H;1-19H.

What are the key properties of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 2220.67 g/mol, XLogP of 40.07, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 158993531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).