12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C85H51N9O2 — CID 160930895

About 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 160930895) has the molecular formula C85H51N9O2 and a molecular weight of 1230.40 g/mol. Its IUPAC name is 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• PubChem CID: 160930895
• Molecular Formula: C85H51N9O2
• Molecular Weight: 1230.40 g/mol
• Exact Mass: 1229.42
• IUPAC Name: 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)nc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7oc6c54)nc3)n2)cc1
• InChI: InChI=1S/C43H26N4O.C42H25N5O/c1-3-11-27(12-4-1)36-25-37(28-13-5-2-6-14-28)46-43(45-36)31-19-20-42(44-26-31)47-38-22-30-16-8-7-15-29(30)21-33(38)34-24-41-35(23-39(34)47)32-17-9-10-18-40(32)48-41;1-3-12-27(13-4-1)40-44-41(28-14-5-2-6-15-28)46-42(45-40)29-20-24-36(43-25-29)47-34-23-19-26-11-7-8-16-30(26)37(34)33-22-21-32-31-17-9-10-18-35(31)48-39(32)38(33)47/h1-26H;1-25H
• InChIKey: STGDXGCYTQTIJB-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 126.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.40
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The IUPAC name of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 160930895) is 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The canonical SMILES for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)nc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7oc6c54)nc3)n2)cc1.

What is the InChIKey of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The InChIKey is STGDXGCYTQTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O.C42H25N5O/c1-3-11-27(12-4-1)36-25-37(28-13-5-2-6-14-28)46-43(45-36)31-19-20-42(44-26-31)47-38-22-30-16-8-7-15-29(30)21-33(38)34-24-41-35(23-39(34)47)32-17-9-10-18-40(32)48-41;1-3-12-27(13-4-1)40-44-41(28-14-5-2-6-15-28)46-42(45-40)29-20-24-36(43-25-29)47-34-23-19-26-11-7-8-16-30(26)37(34)33-22-21-32-31-17-9-10-18-35(31)48-39(32)38(33)47/h1-26H;1-25H.

What are the key properties of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 1230.40 g/mol, XLogP of 21.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 160930895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).