30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene

C139H78N12O3 — CID 159077039

About 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene

30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene (PubChem CID 159077039) has the molecular formula C139H78N12O3 and a molecular weight of 1964.23 g/mol. Its IUPAC name is 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene.

Molecular Properties

• Compound Name: 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene
• PubChem CID: 159077039
• Molecular Formula: C139H78N12O3
• Molecular Weight: 1964.23 g/mol
• Exact Mass: 1962.63
• IUPAC Name: 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6cccc7c6c5c5c(cc6cccnc6c54)-c4cc5oc6ccccc6c5cc4-7)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C52H29N5O.C44H25N3O.C43H24N4O/c1-3-12-31(13-4-1)50-54-51(32-14-5-2-6-15-32)56-52(55-50)34-17-9-19-35(26-34)57-42-24-23-30-16-10-21-37-38-28-40-36-20-7-8-22-43(36)58-44(40)29-39(38)41-27-33-18-11-25-53-48(33)49(57)46(41)47(42)45(30)37;1-3-11-26(12-4-1)35-25-36(27-13-5-2-6-14-27)46-44(45-35)47-37-19-10-18-31-33-24-40-34(29-16-7-8-20-39(29)48-40)23-32(33)30-17-9-15-28-21-22-38(47)43(41(28)30)42(31)37;1-3-11-26(12-4-1)41-44-42(27-13-5-2-6-14-27)46-43(45-41)47-34-19-10-18-30-32-24-37-33(28-16-7-8-20-36(28)48-37)23-31(32)29-17-9-15-25-21-22-35(47)40(38(25)29)39(30)34/h1-29H;1-25H;1-24H
• InChIKey: KAJNEDLQKKTBQA-UHFFFAOYSA-N
• XLogP: 35.83
• TPSA: 170.22 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.23
LogP ≤ 5	35.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene?

The IUPAC name of 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene (CID 159077039) is 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene.

What is the SMILES notation for 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene?

The canonical SMILES for 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6cccc7c6c5c5c(cc6cccnc6c54)-c4cc5oc6ccccc6c5cc4-7)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)oc3ccccc34)n2)cc1.

What is the InChIKey of 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene?

The InChIKey is KAJNEDLQKKTBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N5O.C44H25N3O.C43H24N4O/c1-3-12-31(13-4-1)50-54-51(32-14-5-2-6-15-32)56-52(55-50)34-17-9-19-35(26-34)57-42-24-23-30-16-10-21-37-38-28-40-36-20-7-8-22-43(36)58-44(40)29-39(38)41-27-33-18-11-25-53-48(33)49(57)46(41)47(42)45(30)37;1-3-11-26(12-4-1)35-25-36(27-13-5-2-6-14-27)46-44(45-35)47-37-19-10-18-31-33-24-40-34(29-16-7-8-20-39(29)48-40)23-32(33)30-17-9-15-28-21-22-38(47)43(41(28)30)42(31)37;1-3-11-26(12-4-1)41-44-42(27-13-5-2-6-14-27)46-43(45-41)47-34-19-10-18-30-32-24-37-33(28-16-7-8-20-36(28)48-37)23-31(32)29-17-9-15-25-21-22-35(47)40(38(25)29)39(30)34/h1-29H;1-25H;1-24H.

What are the key properties of 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene?

30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene has a molecular weight of 1964.23 g/mol, XLogP of 35.83, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4,6-diphenylpyrimidin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;34-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-5,34-diazanonacyclo[23.7.1.13,32.02,11.04,9.012,24.014,22.016,21.029,33]tetratriaconta-1(32),2(11),3,5,7,9,12(24),13,16,18,20,22,25,27,29(33),30-hexadecaene is sourced from PubChem (CID 159077039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).