13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene

C178H119N7O4 — CID 157318569

About 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene

13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene (PubChem CID 157318569) has the molecular formula C178H119N7O4 and a molecular weight of 2419.95 g/mol. Its IUPAC name is 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene
• PubChem CID: 157318569
• Molecular Formula: C178H119N7O4
• Molecular Weight: 2419.95 g/mol
• Exact Mass: 2417.93
• IUPAC Name: 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2oc4ccccc4c2c1n3-c1ccc2c3ccccc3c3ccccc3c2c1.CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2oc4ccccc4c2c1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc3c4c5c(c6oc7ccccc7c6c4n(-c4ccccc4)c3cc21)-c1cccc2cccc-5c12.CC1(C)c2ccccc2-c2cc3c4c5c(c6oc7ccccc7c6c4n(-c4ccccc4)c3cc21)-c1ccccc1C5(C)C
• InChI: InChI=1S/C48H32N4O.C45H29NO.C43H27NO.C42H31NO/c1-48(2)38-22-11-9-20-33(38)36-28-40-37(27-39(36)48)34-24-25-42-43(35-21-10-12-23-41(35)53-42)44(34)52(40)32-19-13-18-31(26-32)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30;1-45(2)38-17-9-7-15-32(38)36-25-40-37(24-39(36)45)33-21-22-42-43(34-16-8-10-18-41(34)47-42)44(33)46(40)26-19-20-31-29-13-4-3-11-27(29)28-12-5-6-14-30(28)35(31)23-26;1-43(2)32-20-8-6-16-26(32)30-22-31-34(23-33(30)43)44(25-14-4-3-5-15-25)41-38(31)37-28-18-10-12-24-13-11-19-29(36(24)28)39(37)42-40(41)27-17-7-9-21-35(27)45-42;1-41(2)30-19-11-8-16-25(30)28-22-29-33(23-32(28)41)43(24-14-6-5-7-15-24)39-35(29)38-36(26-17-9-12-20-31(26)42(38,3)4)40-37(39)27-18-10-13-21-34(27)44-40/h3-28H,1-2H3;3-25H,1-2H3;3-23H,1-2H3;5-23H,1-4H3
• InChIKey: BDWWLUBIEALAKG-UHFFFAOYSA-N
• XLogP: 47.71
• TPSA: 110.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.95
LogP ≤ 5	47.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene?

The IUPAC name of 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene (CID 157318569) is 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2oc4ccccc4c2c1n3-c1ccc2c3ccccc3c3ccccc3c2c1.CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2oc4ccccc4c2c1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc3c4c5c(c6oc7ccccc7c6c4n(-c4ccccc4)c3cc21)-c1cccc2cccc-5c12.CC1(C)c2ccccc2-c2cc3c4c5c(c6oc7ccccc7c6c4n(-c4ccccc4)c3cc21)-c1ccccc1C5(C)C.

What is the InChIKey of 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene?

The InChIKey is BDWWLUBIEALAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O.C45H29NO.C43H27NO.C42H31NO/c1-48(2)38-22-11-9-20-33(38)36-28-40-37(27-39(36)48)34-24-25-42-43(35-21-10-12-23-41(35)53-42)44(34)52(40)32-19-13-18-31(26-32)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30;1-45(2)38-17-9-7-15-32(38)36-25-40-37(24-39(36)45)33-21-22-42-43(34-16-8-10-18-41(34)47-42)44(33)46(40)26-19-20-31-29-13-4-3-11-27(29)28-12-5-6-14-30(28)35(31)23-26;1-43(2)32-20-8-6-16-26(32)30-22-31-34(23-33(30)43)44(25-14-4-3-5-15-25)41-38(31)37-28-18-10-12-24-13-11-19-29(36(24)28)39(37)42-40(41)27-17-7-9-21-35(27)45-42;1-41(2)30-19-11-8-16-25(30)28-22-29-33(23-32(28)41)43(24-14-6-5-7-15-24)39-35(29)38-36(26-17-9-12-20-31(26)42(38,3)4)40-37(39)27-18-10-13-21-34(27)44-40/h3-28H,1-2H3;3-25H,1-2H3;3-23H,1-2H3;5-23H,1-4H3.

What are the key properties of 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene?

13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene has a molecular weight of 2419.95 g/mol, XLogP of 47.71, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-17-phenyl-26-oxa-17-azadecacyclo[27.7.1.02,28.03,18.04,16.06,14.07,12.019,27.020,25.033,37]heptatriaconta-1(36),2,4,6(14),7,9,11,15,18,20,22,24,27,29,31,33(37),34-heptadecaene;5,5-dimethyl-15-triphenylen-2-yl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;18,18,30,30-tetramethyl-34-phenyl-9-oxa-34-azanonacyclo[18.14.0.02,10.03,8.011,19.012,17.021,33.023,31.024,29]tetratriaconta-1,3,5,7,10,12,14,16,19,21,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 157318569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).