6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C123H75N9O2S3 — CID 159821401

About 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 159821401) has the molecular formula C123H75N9O2S3 and a molecular weight of 1807.21 g/mol. Its IUPAC name is 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 159821401
• Molecular Formula: C123H75N9O2S3
• Molecular Weight: 1807.21 g/mol
• Exact Mass: 1805.52
• IUPAC Name: 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2oc2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6c(ccc7oc8ccccc8c76)c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6c(ccc7sc8ccccc8c76)c5ccc43)n2)cc1
• InChI: InChI=1S/C43H29N3O.C40H23N3OS.C40H23N3S2/c1-43(2)32-19-11-9-17-30(32)38-33(43)23-21-28-29-22-24-37-39(41(29)47-40(28)38)31-18-10-12-20-36(31)46(37)42-44-34(26-13-5-3-6-14-26)25-35(45-42)27-15-7-4-8-16-27;2*1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)42-40(41-30)43-32-17-9-7-15-28(32)36-33(43)21-19-26-27-20-22-35-37(39(27)45-38(26)36)29-16-8-10-18-34(29)44-35/h3-25H,1-2H3;2*1-23H
• InChIKey: NMHANPNDJDBKKU-UHFFFAOYSA-N
• XLogP: 33.93
• TPSA: 118.41 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.21
LogP ≤ 5	33.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 159821401) is 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is CC1(C)c2ccccc2-c2c1ccc1c2oc2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6c(ccc7oc8ccccc8c76)c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6c(ccc7sc8ccccc8c76)c5ccc43)n2)cc1.

What is the InChIKey of 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is NMHANPNDJDBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O.C40H23N3OS.C40H23N3S2/c1-43(2)32-19-11-9-17-30(32)38-33(43)23-21-28-29-22-24-37-39(41(29)47-40(28)38)31-18-10-12-20-36(31)46(37)42-44-34(26-13-5-3-6-14-26)25-35(45-42)27-15-7-4-8-16-27;2*1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)42-40(41-30)43-32-17-9-7-15-28(32)36-33(43)21-19-26-27-20-22-35-37(39(27)45-38(26)36)29-16-8-10-18-34(29)44-35/h3-25H,1-2H3;2*1-23H.

What are the key properties of 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 1807.21 g/mol, XLogP of 33.93, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-15-oxa-6-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6,15-dithia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-(4,6-diphenylpyrimidin-2-yl)-6-oxa-15-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 159821401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).