3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene

C28H20O4 — CID 122694635

IUPAC3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene
SMILESc1cc2c3oc4ccc(cc4c3c1)COCc1ccc3oc4c(cccc4c3c1)COC2
InChIInChI=1S/C28H20O4/c1-3-19-15-30-16-20-4-2-6-22-24-12-18(8-10-26(24)32-28(20)22)14-29-13-17-7-9-25-23(11-17)21(5-1)27(19)31-25/h1-12H,13-16H2
InChIKeyPSAGXQPTRKUWKI-UHFFFAOYSA-N
MW420.46 g/mol
LogP7.23
Rot. Bonds

About 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene

3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene (PubChem CID 122694635) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene.

Molecular Properties

Compound Name3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene
PubChem CID122694635
Molecular FormulaC28H20O4
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene
SMILESc1cc2c3oc4ccc(cc4c3c1)COCc1ccc3oc4c(cccc4c3c1)COC2
InChIInChI=1S/C28H20O4/c1-3-19-15-30-16-20-4-2-6-22-24-12-18(8-10-26(24)32-28(20)22)14-29-13-17-7-9-25-23(11-17)21(5-1)27(19)31-25/h1-12H,13-16H2
InChIKeyPSAGXQPTRKUWKI-UHFFFAOYSA-N
XLogP7.23
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene with MolForge

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Related Compounds

2,2,4,4,16,16-hexamethyl-3,9,17,25-tetraoxa-2,4,16-trisilaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10,12,14,19(24),20,22,26(30),27,31-dodecaene
CID 160738916
3-oxabicyclo[3.3.1]nona-1(9),5,7-triene
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CID 101223677
10-dibenzofuran-4-yl-2-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzoxepine
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2,6-diiododibenzofuran
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2-bromo-6-iododibenzofuran
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9-(8-chlorodibenzofuran-4-yl)carbazole
CID 139342225
3-(6-carbazol-9-yldibenzofuran-2-yl)-9-dibenzofuran-4-ylcarbazole
CID 58058989
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402
2-methyl-6-(4-methylphenyl)dibenzofuran
CID 134235595
7-chloro-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene?
The IUPAC name of 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene (CID 122694635) is 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene.
What is the SMILES notation for 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene?
The canonical SMILES for 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene is c1cc2c3oc4ccc(cc4c3c1)COCc1ccc3oc4c(cccc4c3c1)COC2.
What is the InChIKey of 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene?
The InChIKey is PSAGXQPTRKUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O4/c1-3-19-15-30-16-20-4-2-6-22-24-12-18(8-10-26(24)32-28(20)22)14-29-13-17-7-9-25-23(11-17)21(5-1)27(19)31-25/h1-12H,13-16H2.
What are the key properties of 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene?
3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene has a molecular weight of 420.46 g/mol, XLogP of 7.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17,25-tetraoxaheptacyclo[21.5.2.25,8.07,11.010,15.019,24.026,30]dotriaconta-1(29),5,7,10(15),11,13,19(24),20,22,26(30),27,31-dodecaene is sourced from PubChem (CID 122694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).