spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]

C33H20O — CID 16719393

IUPACspiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21Oc2ccc3ccccc3c2-c2c1ccc1ccccc21
InChIInChI=1S/C33H20O/c1-3-11-23-21(9-1)17-19-29-31(23)32-24-12-4-2-10-22(24)18-20-30(32)34-33(29)27-15-7-5-13-25(27)26-14-6-8-16-28(26)33/h1-20H
InChIKeyXUAGTIVMTXVDMO-UHFFFAOYSA-N
MW432.52 g/mol
LogP8.32
Rot. Bonds

About spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]

spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] (PubChem CID 16719393) has the molecular formula C33H20O and a molecular weight of 432.52 g/mol. Its IUPAC name is spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene].

Molecular Properties

Compound Namespiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
PubChem CID16719393
Molecular FormulaC33H20O
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Namespiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21Oc2ccc3ccccc3c2-c2c1ccc1ccccc21
InChIInChI=1S/C33H20O/c1-3-11-23-21(9-1)17-19-29-31(23)32-24-12-4-2-10-22(24)18-20-30(32)34-33(29)27-15-7-5-13-25(27)26-14-6-8-16-28(26)33/h1-20H
InChIKeyXUAGTIVMTXVDMO-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] with MolForge

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Related Compounds

spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]
CID 86254199
7,7-dimethylbenzo[c]fluorene;hydroiodide
CID 144938625
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
8-chlorospiro[benzo[c]fluorene-7,9'-fluorene]
CID 165158278
spiro[benzo[c]fluorene-7,1'-cyclopentane]
CID 59806731
1'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 153412677
spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 126729461
3',6'-dibromospiro[benzo[c]fluorene-7,9'-xanthene]
CID 164550694
5-bromospiro[benzo[c]fluorene-7,9'-fluorene];spiro[benzo[c]fluorene-7,9'-fluorene]
CID 158615914
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580

Frequently Asked Questions

What is the IUPAC name of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]?
The IUPAC name of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] (CID 16719393) is spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene].
What is the SMILES notation for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]?
The canonical SMILES for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21Oc2ccc3ccccc3c2-c2c1ccc1ccccc21.
What is the InChIKey of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]?
The InChIKey is XUAGTIVMTXVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O/c1-3-11-23-21(9-1)17-19-29-31(23)32-24-12-4-2-10-22(24)18-20-30(32)34-33(29)27-15-7-5-13-25(27)26-14-6-8-16-28(26)33/h1-20H.
What are the key properties of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]?
spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] has a molecular weight of 432.52 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene] is sourced from PubChem (CID 16719393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).