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-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-pyrimidin-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

C148H84N16 — CID 158958258

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-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-pyrimidin-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-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-pyrimidin-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 158958258) has the molecular formula C148H84N16 and a molecular weight of 2086.41 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-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-pyrimidin-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-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-pyrimidin-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: 158958258
• Molecular Formula: C148H84N16
• Molecular Weight: 2086.41 g/mol
• Exact Mass: 2084.71
• 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-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-pyrimidin-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(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1.c1cnc(-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)nc1
• InChI: InChI=1S/C41H24N4.2C39H22N4.C29H16N4/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;1-2-10-24(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;1-2-9-20-19(8-1)21-10-3-6-17-11-12-23-26(24(17)21)25-22(20)16-18-7-4-13-30-27(18)28(25)33(23)29-31-14-5-15-32-29/h1-24H;2*1-22H;1-16H
• InChIKey: JMHCZQRKWISJRY-UHFFFAOYSA-N
• XLogP: 36.66
• TPSA: 174.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.41
LogP ≤ 5	36.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-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-pyrimidin-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-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-pyrimidin-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 158958258) 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-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-pyrimidin-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-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-pyrimidin-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-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-pyrimidin-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(-n3c4ccc5cccc6c5c4c4c(cc5cccnc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)cc1.c1cnc(-n2c3ccc4cccc5c4c3c3c(cc4cccnc4c32)-c2ccccc2-5)nc1.

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-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-pyrimidin-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 JMHCZQRKWISJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4.2C39H22N4.C29H16N4/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;1-2-10-24(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;1-2-9-20-19(8-1)21-10-3-6-17-11-12-23-26(24(17)21)25-22(20)16-18-7-4-13-30-27(18)28(25)33(23)29-31-14-5-15-32-29/h1-24H;2*1-22H;1-16H.

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-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-pyrimidin-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-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-pyrimidin-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 2086.41 g/mol, XLogP of 36.66, 8 rotatable bonds, 0 hydrogen bond donors, and 16 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-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-pyrimidin-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 158958258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).