27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene

C159H91N17 — CID 158481294

About 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene

27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 158481294) has the molecular formula C159H91N17 and a molecular weight of 2239.60 g/mol. Its IUPAC name is 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

• Compound Name: 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
• PubChem CID: 158481294
• Molecular Formula: C159H91N17
• Molecular Weight: 2239.60 g/mol
• Exact Mass: 2237.76
• IUPAC Name: 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1
• InChI: InChI=1S/C41H24N4.C40H23N5.2C39H22N4/c1-3-11-25(12-4-1)33-24-34(26-13-5-2-6-14-26)44-41(43-33)45-35-21-20-27-15-9-19-31-29-17-7-8-18-30(29)32-23-28-16-10-22-42-39(28)40(45)37(32)38(35)36(27)31;1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)45-32-21-20-24-15-9-19-30-28-17-7-8-18-29(28)31-23-27-16-10-22-41-36(27)37(45)34(31)35(32)33(24)30;1-2-10-24(11-3-1)37-39(42-31-18-7-6-17-30(31)41-37)43-32-20-19-23-12-8-16-28-26-14-4-5-15-27(26)29-22-25-13-9-21-40-36(25)38(43)34(29)35(32)33(23)28;1-2-10-24(11-3-1)36-29-16-6-7-18-31(29)41-39(42-36)43-32-20-19-23-12-8-17-28-26-14-4-5-15-27(26)30-22-25-13-9-21-40-37(25)38(43)34(30)35(32)33(23)28/h1-24H;1-23H;2*1-22H
• InChIKey: HHNXFQCUBQZRPQ-UHFFFAOYSA-N
• XLogP: 39.39
• TPSA: 187.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.60
LogP ≤ 5	39.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?

The IUPAC name of 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene (CID 158481294) is 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene.

What is the SMILES notation for 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?

The canonical SMILES for 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1.

What is the InChIKey of 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?

The InChIKey is HHNXFQCUBQZRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4.C40H23N5.2C39H22N4/c1-3-11-25(12-4-1)33-24-34(26-13-5-2-6-14-26)44-41(43-33)45-35-21-20-27-15-9-19-31-29-17-7-8-18-30(29)32-23-28-16-10-22-42-39(28)40(45)37(32)38(35)36(27)31;1-3-11-25(12-4-1)38-42-39(26-13-5-2-6-14-26)44-40(43-38)45-32-21-20-24-15-9-19-30-28-17-7-8-18-29(28)31-23-27-16-10-22-41-36(27)37(45)34(31)35(32)33(24)30;1-2-10-24(11-3-1)37-39(42-31-18-7-6-17-30(31)41-37)43-32-20-19-23-12-8-16-28-26-14-4-5-15-27(26)29-22-25-13-9-21-40-36(25)38(43)34(29)35(32)33(23)28;1-2-10-24(11-3-1)36-29-16-6-7-18-31(29)41-39(42-36)43-32-20-19-23-12-8-17-28-26-14-4-5-15-27(26)30-22-25-13-9-21-40-37(25)38(43)34(30)35(32)33(23)28/h1-24H;1-23H;2*1-22H.

What are the key properties of 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene?

27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 2239.60 g/mol, XLogP of 39.39, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4,6-diphenylpyrimidin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene;27-(3-phenylquinoxalin-2-yl)-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 158481294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).