14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C176H112N14OS — CID 158658382

About 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 158658382) has the molecular formula C176H112N14OS and a molecular weight of 2471.00 g/mol. Its IUPAC name is 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 158658382
• Molecular Formula: C176H112N14OS
• Molecular Weight: 2471.00 g/mol
• Exact Mass: 2468.89
• IUPAC Name: 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6sc7ccccc7c6c5c5ccc6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4ccc5ccccc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C47H33N3.C44H27N3O.C43H26N4S.C42H26N4/c1-47(2)37-20-12-11-19-36(37)43-38(47)26-28-42-45(43)44-35-18-10-9-13-30(35)23-27-41(44)50(42)34-24-21-32(22-25-34)40-29-39(31-14-5-3-6-15-31)48-46(49-40)33-16-7-4-8-17-33;1-3-11-28(12-4-1)36-27-37(29-13-5-2-6-14-29)46-44(45-36)30-19-21-33(22-20-30)47-38-23-24-41-43(34-17-9-10-18-40(34)48-41)42(38)35-25-31-15-7-8-16-32(31)26-39(35)47;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-26-37-39(33-17-9-10-18-36(33)48-37)38(35)34-24-21-27-11-7-8-16-32(27)40(34)47;1-3-14-28(15-4-1)40-31-19-9-11-21-34(31)43-42(44-40)46-37-26-25-36-38(39(37)33-24-23-27-13-7-8-18-30(27)41(33)46)32-20-10-12-22-35(32)45(36)29-16-5-2-6-17-29/h3-29H,1-2H3;1-27H;1-26H;1-26H
• InChIKey: ICLBLXZSKGRNMM-UHFFFAOYSA-N
• XLogP: 45.80
• TPSA: 153.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2471.00
LogP ≤ 5	45.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 158658382) is 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CC1(C)c2ccccc2-c2c1ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6sc7ccccc7c6c5c5ccc6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4ccc5ccccc5c43)nc3ccccc23)cc1.

What is the InChIKey of 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is ICLBLXZSKGRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3.C44H27N3O.C43H26N4S.C42H26N4/c1-47(2)37-20-12-11-19-36(37)43-38(47)26-28-42-45(43)44-35-18-10-9-13-30(35)23-27-41(44)50(42)34-24-21-32(22-25-34)40-29-39(31-14-5-3-6-15-31)48-46(49-40)33-16-7-4-8-17-33;1-3-11-28(12-4-1)36-27-37(29-13-5-2-6-14-29)46-44(45-36)30-19-21-33(22-20-30)47-38-23-24-41-43(34-17-9-10-18-40(34)48-41)42(38)35-25-31-15-7-8-16-32(31)26-39(35)47;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-26-37-39(33-17-9-10-18-36(33)48-37)38(35)34-24-21-27-11-7-8-16-32(27)40(34)47;1-3-14-28(15-4-1)40-31-19-9-11-21-34(31)43-42(44-40)46-37-26-25-36-38(39(37)33-24-23-27-13-7-8-18-30(27)41(33)46)32-20-10-12-22-35(32)45(36)29-16-5-2-6-17-29/h3-29H,1-2H3;1-27H;1-26H;1-26H.

What are the key properties of 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 2471.00 g/mol, XLogP of 45.80, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethyl-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 158658382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).