12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione

C58H56O8 — CID 53343472

IUPAC12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione
SMILESCC1=C2C(=O)OCCOc3ccc(cc3)-c3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCCC2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C58H56O8/c1-41-53-51(57(65-41,45-19-9-5-10-20-45)46-21-11-6-12-22-46)27-17-3-4-18-28-52-54(42(2)66-58(52,47-23-13-7-14-24-47)48-25-15-8-16-26-48)56(60)64-40-38-62-50-35-31-44(32-36-50)43-29-33-49(34-30-43)61-37-39-63-55(53)59/h5-16,19-26,29-36,51-52H,3-4,17-18,27-28,37-40H2,1-2H3
InChIKeyRWROMSZHDJCBLY-UHFFFAOYSA-N
MW881.08 g/mol
LogP12.28
Rot. Bonds4

About 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione

12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione (PubChem CID 53343472) has the molecular formula C58H56O8 and a molecular weight of 881.08 g/mol. Its IUPAC name is 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione.

Molecular Properties

Compound Name12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione
PubChem CID53343472
Molecular FormulaC58H56O8
Molecular Weight881.08 g/mol
Exact Mass880.40
IUPAC Name12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione
SMILESCC1=C2C(=O)OCCOc3ccc(cc3)-c3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCCC2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C58H56O8/c1-41-53-51(57(65-41,45-19-9-5-10-20-45)46-21-11-6-12-22-46)27-17-3-4-18-28-52-54(42(2)66-58(52,47-23-13-7-14-24-47)48-25-15-8-16-26-48)56(60)64-40-38-62-50-35-31-44(32-36-50)43-29-33-49(34-30-43)61-37-39-63-55(53)59/h5-16,19-26,29-36,51-52H,3-4,17-18,27-28,37-40H2,1-2H3
InChIKeyRWROMSZHDJCBLY-UHFFFAOYSA-N
XLogP12.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione?
The IUPAC name of 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione (CID 53343472) is 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione.
What is the SMILES notation for 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione?
The canonical SMILES for 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione is CC1=C2C(=O)OCCOc3ccc(cc3)-c3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCCC2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione?
The InChIKey is RWROMSZHDJCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56O8/c1-41-53-51(57(65-41,45-19-9-5-10-20-45)46-21-11-6-12-22-46)27-17-3-4-18-28-52-54(42(2)66-58(52,47-23-13-7-14-24-47)48-25-15-8-16-26-48)56(60)64-40-38-62-50-35-31-44(32-36-50)43-29-33-49(34-30-43)61-37-39-63-55(53)59/h5-16,19-26,29-36,51-52H,3-4,17-18,27-28,37-40H2,1-2H3.
What are the key properties of 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione?
12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione has a molecular weight of 881.08 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione is sourced from PubChem (CID 53343472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).