14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione

C78H60O6 — CID 176553081

IUPAC14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione
SMILESCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6cc7c(=O)c8cc9c(cc%10c(-c%11ccc(OC)cc%11)cc%11cc(C(C)(C)C)cc%12cc(-c%13ccc(OC)cc%13)c9c%10c%11%12)cc8c(=O)c7cc6cc2c5c34)cc1
InChIInChI=1S/C78H60O6/c1-77(2,3)51-27-47-35-57(41-11-19-53(81-7)20-12-41)63-31-45-33-65-67(39-61(45)71-59(37-49(29-51)69(47)73(63)71)43-15-23-55(83-9)24-16-43)76(80)68-40-62-46(34-66(68)75(65)79)32-64-58(42-13-21-54(82-8)22-14-42)36-48-28-52(78(4,5)6)30-50-38-60(72(62)74(64)70(48)50)44-17-25-56(84-10)26-18-44/h11-40H,1-10H3
InChIKeyJOUXIBWXLMZDKI-UHFFFAOYSA-N
MW1093.33 g/mol
LogP19.55
Rot. Bonds8

About 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione

14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione (PubChem CID 176553081) has the molecular formula C78H60O6 and a molecular weight of 1093.33 g/mol. Its IUPAC name is 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione.

Molecular Properties

Compound Name14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione
PubChem CID176553081
Molecular FormulaC78H60O6
Molecular Weight1093.33 g/mol
Exact Mass1092.44
IUPAC Name14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione
SMILESCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6cc7c(=O)c8cc9c(cc%10c(-c%11ccc(OC)cc%11)cc%11cc(C(C)(C)C)cc%12cc(-c%13ccc(OC)cc%13)c9c%10c%11%12)cc8c(=O)c7cc6cc2c5c34)cc1
InChIInChI=1S/C78H60O6/c1-77(2,3)51-27-47-35-57(41-11-19-53(81-7)20-12-41)63-31-45-33-65-67(39-61(45)71-59(37-49(29-51)69(47)73(63)71)43-15-23-55(83-9)24-16-43)76(80)68-40-62-46(34-66(68)75(65)79)32-64-58(42-13-21-54(82-8)22-14-42)36-48-28-52(78(4,5)6)30-50-38-60(72(62)74(64)70(48)50)44-17-25-56(84-10)26-18-44/h11-40H,1-10H3
InChIKeyJOUXIBWXLMZDKI-UHFFFAOYSA-N
XLogP19.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.33
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione?
The IUPAC name of 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione (CID 176553081) is 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione.
What is the SMILES notation for 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione?
The canonical SMILES for 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione is COc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6cc7c(=O)c8cc9c(cc%10c(-c%11ccc(OC)cc%11)cc%11cc(C(C)(C)C)cc%12cc(-c%13ccc(OC)cc%13)c9c%10c%11%12)cc8c(=O)c7cc6cc2c5c34)cc1.
What is the InChIKey of 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione?
The InChIKey is JOUXIBWXLMZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60O6/c1-77(2,3)51-27-47-35-57(41-11-19-53(81-7)20-12-41)63-31-45-33-65-67(39-61(45)71-59(37-49(29-51)69(47)73(63)71)43-15-23-55(83-9)24-16-43)76(80)68-40-62-46(34-66(68)75(65)79)32-64-58(42-13-21-54(82-8)22-14-42)36-48-28-52(78(4,5)6)30-50-38-60(72(62)74(64)70(48)50)44-17-25-56(84-10)26-18-44/h11-40H,1-10H3.
What are the key properties of 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione?
14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione has a molecular weight of 1093.33 g/mol, XLogP of 19.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione is sourced from PubChem (CID 176553081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).