27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

C129H76N10 — CID 158941207

About 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 158941207) has the molecular formula C129H76N10 and a molecular weight of 1766.10 g/mol. Its IUPAC name is 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

• Compound Name: 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
• PubChem CID: 158941207
• Molecular Formula: C129H76N10
• Molecular Weight: 1766.10 g/mol
• Exact Mass: 1764.63
• IUPAC Name: 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6cccc7c6c5c5c(cc6ccccc6c54)-c4ccccc4-7)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-n3c4ccc5cccc6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)nc3ccccc23)cc1
• InChI: InChI=1S/C48H29N3.C41H24N4.C40H23N3/c1-3-13-30(14-4-1)41-29-42(31-15-5-2-6-16-31)50-48(49-41)34-19-11-20-35(27-34)51-43-26-25-32-18-12-24-39-37-22-9-10-23-38(37)40-28-33-17-7-8-21-36(33)47(51)45(40)46(43)44(32)39;1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)45-34-23-22-25-17-11-21-32-30-19-9-10-20-31(30)33-24-28-16-7-8-18-29(28)38(45)36(33)37(34)35(25)32;1-2-11-25(12-3-1)38-31-18-8-9-20-33(31)41-40(42-38)43-34-22-21-24-14-10-19-30-28-16-6-7-17-29(28)32-23-26-13-4-5-15-27(26)39(43)36(32)37(34)35(24)30/h1-29H;1-24H;1-23H
• InChIKey: JKGQOFJTAKOEFL-UHFFFAOYSA-N
• XLogP: 33.13
• TPSA: 105.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1766.10
LogP ≤ 5	33.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?

The IUPAC name of 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (CID 158941207) is 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.

What is the SMILES notation for 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?

The canonical SMILES for 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6cccc7c6c5c5c(cc6ccccc6c54)-c4ccccc4-7)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccc6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)n2)cc1.c1ccc(-c2nc(-n3c4ccc5cccc6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)nc3ccccc23)cc1.

What is the InChIKey of 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?

The InChIKey is JKGQOFJTAKOEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3.C41H24N4.C40H23N3/c1-3-13-30(14-4-1)41-29-42(31-15-5-2-6-16-31)50-48(49-41)34-19-11-20-35(27-34)51-43-26-25-32-18-12-24-39-37-22-9-10-23-38(37)40-28-33-17-7-8-21-36(33)47(51)45(40)46(43)44(32)39;1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)45-34-23-22-25-17-11-21-32-30-19-9-10-20-31(30)33-24-28-16-7-8-18-29(28)38(45)36(33)37(34)35(25)32;1-2-11-25(12-3-1)38-31-18-8-9-20-33(31)41-40(42-38)43-34-22-21-24-14-10-19-30-28-16-6-7-17-29(28)32-23-26-13-4-5-15-27(26)39(43)36(32)37(34)35(24)30/h1-29H;1-24H;1-23H.

What are the key properties of 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?

27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 1766.10 g/mol, XLogP of 33.13, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 158941207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).