10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione

C58H52Cl4O12 — CID 53341983

IUPAC10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione
SMILESCC1=C2C(=O)OCCOc3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccc(Cl)cc4)(c4ccc(Cl)cc4)C3COCCOc3ccc(cc3)OCCOCC2C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C58H52Cl4O12/c1-37-53-51(57(73-37,39-3-11-43(59)12-4-39)40-5-13-44(60)14-6-40)35-65-27-29-67-47-19-21-48(22-20-47)68-30-28-66-36-52-54(56(64)72-34-32-70-50-25-23-49(24-26-50)69-31-33-71-55(53)63)38(2)74-58(52,41-7-15-45(61)16-8-41)42-9-17-46(62)18-10-42/h3-26,51-52H,27-36H2,1-2H3
InChIKeyYTFIGTVPYRBJHA-UHFFFAOYSA-N
MW1082.85 g/mol
LogP12.38
Rot. Bonds4

About 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione

10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione (PubChem CID 53341983) has the molecular formula C58H52Cl4O12 and a molecular weight of 1082.85 g/mol. Its IUPAC name is 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione.

Molecular Properties

Compound Name10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione
PubChem CID53341983
Molecular FormulaC58H52Cl4O12
Molecular Weight1082.85 g/mol
Exact Mass1080.22
IUPAC Name10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione
SMILESCC1=C2C(=O)OCCOc3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccc(Cl)cc4)(c4ccc(Cl)cc4)C3COCCOc3ccc(cc3)OCCOCC2C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C58H52Cl4O12/c1-37-53-51(57(73-37,39-3-11-43(59)12-4-39)40-5-13-44(60)14-6-40)35-65-27-29-67-47-19-21-48(22-20-47)68-30-28-66-36-52-54(56(64)72-34-32-70-50-25-23-49(24-26-50)69-31-33-71-55(53)63)38(2)74-58(52,41-7-15-45(61)16-8-41)42-9-17-46(62)18-10-42/h3-26,51-52H,27-36H2,1-2H3
InChIKeyYTFIGTVPYRBJHA-UHFFFAOYSA-N
XLogP12.38
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.85
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione with MolForge

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Related Compounds

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CID 53343472
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CID 53344219
8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone
CID 53343271
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Frequently Asked Questions

What is the IUPAC name of 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione?
The IUPAC name of 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione (CID 53341983) is 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione.
What is the SMILES notation for 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione?
The canonical SMILES for 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione is CC1=C2C(=O)OCCOc3ccc(cc3)OCCOC(=O)C3=C(C)OC(c4ccc(Cl)cc4)(c4ccc(Cl)cc4)C3COCCOc3ccc(cc3)OCCOCC2C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)O1.
What is the InChIKey of 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione?
The InChIKey is YTFIGTVPYRBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52Cl4O12/c1-37-53-51(57(73-37,39-3-11-43(59)12-4-39)40-5-13-44(60)14-6-40)35-65-27-29-67-47-19-21-48(22-20-47)68-30-28-66-36-52-54(56(64)72-34-32-70-50-25-23-49(24-26-50)69-31-33-71-55(53)63)38(2)74-58(52,41-7-15-45(61)16-8-41)42-9-17-46(62)18-10-42/h3-26,51-52H,27-36H2,1-2H3.
What are the key properties of 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione?
10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione has a molecular weight of 1082.85 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,27,27-tetrakis(4-chlorophenyl)-8,29-dimethyl-2,5,9,13,16,21,24,28,32,35-decaoxapentacyclo[34.2.2.217,20.07,11.026,30]dotetraconta-1(39),7,17,19,29,36(40),37,41-octaene-6,31-dione is sourced from PubChem (CID 53341983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).