6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene

C124H114O — CID 134960321

About 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene

6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene (PubChem CID 134960321) has the molecular formula C124H114O and a molecular weight of 1620.27 g/mol. Its IUPAC name is 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene.

Molecular Properties

• Compound Name: 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
• PubChem CID: 134960321
• Molecular Formula: C124H114O
• Molecular Weight: 1620.27 g/mol
• Exact Mass: 1618.89
• IUPAC Name: 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
• SMILES: CC(C)(C)c1cc2c3cc(Oc4cc5c6cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc9c%10cc(C(C)(C)C)cc%11c%12cc(C(C)(C)C)cc%13c%14cc(C(C)(C)C)cc%15c(c4)c5c4c(c67)c(c89)c(c%10%11)c(c%13%12)c4c%15%14)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
• InChI: InChI=1S/C124H114O/c1-115(2,3)55-31-67-71-35-57(117(7,8)9)39-75-79-43-61(121(19,20)21)47-83-87-51-65(52-88-84-48-62(122(22,23)24)44-80-76-40-58(118(10,11)12)36-72-68(32-55)91(67)103-105(93(71)75)109(97(79)83)113(101(87)88)110(98(80)84)106(103)94(72)76)125-66-53-89-85-49-63(123(25,26)27)45-81-77-41-59(119(13,14)15)37-73-69-33-56(116(4,5)6)34-70-74-38-60(120(16,17)18)42-78-82-46-64(124(28,29)30)50-86-90(54-66)102(89)114-111(99(81)85)107(95(73)77)104(92(69)70)108(96(74)78)112(114)100(82)86/h31-54H,1-30H3
• InChIKey: VKEUDPOXTOVBBL-UHFFFAOYSA-N
• XLogP: 37.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1620.27
LogP ≤ 5	37.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?

The IUPAC name of 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene (CID 134960321) is 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene.

What is the SMILES notation for 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?

The canonical SMILES for 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene is CC(C)(C)c1cc2c3cc(Oc4cc5c6cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc9c%10cc(C(C)(C)C)cc%11c%12cc(C(C)(C)C)cc%13c%14cc(C(C)(C)C)cc%15c(c4)c5c4c(c67)c(c89)c(c%10%11)c(c%13%12)c4c%15%14)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.

What is the InChIKey of 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?

The InChIKey is VKEUDPOXTOVBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H114O/c1-115(2,3)55-31-67-71-35-57(117(7,8)9)39-75-79-43-61(121(19,20)21)47-83-87-51-65(52-88-84-48-62(122(22,23)24)44-80-76-40-58(118(10,11)12)36-72-68(32-55)91(67)103-105(93(71)75)109(97(79)83)113(101(87)88)110(98(80)84)106(103)94(72)76)125-66-53-89-85-49-63(123(25,26)27)45-81-77-41-59(119(13,14)15)37-73-69-33-56(116(4,5)6)34-70-74-38-60(120(16,17)18)42-78-82-46-64(124(28,29)30)50-86-90(54-66)102(89)114-111(99(81)85)107(95(73)77)104(92(69)70)108(96(74)78)112(114)100(82)86/h31-54H,1-30H3.

What are the key properties of 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?

6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene has a molecular weight of 1620.27 g/mol, XLogP of 37.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 134960321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).