7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione

C54H28O3 — CID 123975300

IUPAC7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione
SMILESO=C1OC(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc1c2c%103)c4c95)c86)C1=C(c2ccccc2)C2C=CC=CC2C(c2ccccc2)=C17
InChIInChI=1S/C54H28O3/c55-53-41-25-21-37-33-17-15-31-35-19-23-39-49-40(52-44(28-11-5-2-6-12-28)30-14-8-7-13-29(30)43(51(39)52)27-9-3-1-4-10-27)24-20-36(47(35)49)32-16-18-34(46(33)45(31)32)38-22-26-42(54(56)57-53)50(41)48(37)38/h1-26,29-30H
InChIKeyXZROUVLXQASILX-UHFFFAOYSA-N
MW724.82 g/mol
LogP13.15
Rot. Bonds2

About 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione

7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione (PubChem CID 123975300) has the molecular formula C54H28O3 and a molecular weight of 724.82 g/mol. Its IUPAC name is 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione.

Molecular Properties

Compound Name7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione
PubChem CID123975300
Molecular FormulaC54H28O3
Molecular Weight724.82 g/mol
Exact Mass724.20
IUPAC Name7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione
SMILESO=C1OC(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc1c2c%103)c4c95)c86)C1=C(c2ccccc2)C2C=CC=CC2C(c2ccccc2)=C17
InChIInChI=1S/C54H28O3/c55-53-41-25-21-37-33-17-15-31-35-19-23-39-49-40(52-44(28-11-5-2-6-12-28)30-14-8-7-13-29(30)43(51(39)52)27-9-3-1-4-10-27)24-20-36(47(35)49)32-16-18-34(46(33)45(31)32)38-22-26-42(54(56)57-53)50(41)48(37)38/h1-26,29-30H
InChIKeyXZROUVLXQASILX-UHFFFAOYSA-N
XLogP13.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione?
The IUPAC name of 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione (CID 123975300) is 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione.
What is the SMILES notation for 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione?
The canonical SMILES for 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione is O=C1OC(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc1c2c%103)c4c95)c86)C1=C(c2ccccc2)C2C=CC=CC2C(c2ccccc2)=C17.
What is the InChIKey of 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione?
The InChIKey is XZROUVLXQASILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28O3/c55-53-41-25-21-37-33-17-15-31-35-19-23-39-49-40(52-44(28-11-5-2-6-12-28)30-14-8-7-13-29(30)43(51(39)52)27-9-3-1-4-10-27)24-20-36(47(35)49)32-16-18-34(46(33)45(31)32)38-22-26-42(54(56)57-53)50(41)48(37)38/h1-26,29-30H.
What are the key properties of 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione?
7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione has a molecular weight of 724.82 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-diphenyl-29-oxadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,9,11,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-28,30-dione is sourced from PubChem (CID 123975300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).