10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde

C32H16F6O3 — CID 171520024

IUPAC10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c3c(c(-c4ccc(C(F)(F)F)cc4)cc(C=O)c13)-c1ccccc1O2
InChIInChI=1S/C32H16F6O3/c33-31(34,35)21-9-5-17(6-10-21)24-13-19(15-39)27-20(16-40)14-25(18-7-11-22(12-8-18)32(36,37)38)30-29(27)28(24)23-3-1-2-4-26(23)41-30/h1-16H
InChIKeyGWCBXJSLVAGPCT-UHFFFAOYSA-N
MW562.47 g/mol
LogP9.61
Rot. Bonds4

About 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde

10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde (PubChem CID 171520024) has the molecular formula C32H16F6O3 and a molecular weight of 562.47 g/mol. Its IUPAC name is 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde.

Molecular Properties

Compound Name10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde
PubChem CID171520024
Molecular FormulaC32H16F6O3
Molecular Weight562.47 g/mol
Exact Mass562.10
IUPAC Name10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c3c(c(-c4ccc(C(F)(F)F)cc4)cc(C=O)c13)-c1ccccc1O2
InChIInChI=1S/C32H16F6O3/c33-31(34,35)21-9-5-17(6-10-21)24-13-19(15-39)27-20(16-40)14-25(18-7-11-22(12-8-18)32(36,37)38)30-29(27)28(24)23-3-1-2-4-26(23)41-30/h1-16H
InChIKeyGWCBXJSLVAGPCT-UHFFFAOYSA-N
XLogP9.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde with MolForge

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Related Compounds

ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one
CID 178035264
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CID 82382595
2-[4-(trifluoromethyl)phenyl]phenol
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1-fluoro-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]benzene
CID 119018049
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CID 138671682
2-bromo-1,3-benzodioxole;2-bromo-4-(trifluoromethyl)benzaldehyde
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4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
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Frequently Asked Questions

What is the IUPAC name of 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde?
The IUPAC name of 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde (CID 171520024) is 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde.
What is the SMILES notation for 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde?
The canonical SMILES for 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde is O=Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c3c(c(-c4ccc(C(F)(F)F)cc4)cc(C=O)c13)-c1ccccc1O2.
What is the InChIKey of 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde?
The InChIKey is GWCBXJSLVAGPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F6O3/c33-31(34,35)21-9-5-17(6-10-21)24-13-19(15-39)27-20(16-40)14-25(18-7-11-22(12-8-18)32(36,37)38)30-29(27)28(24)23-3-1-2-4-26(23)41-30/h1-16H.
What are the key properties of 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde?
10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde has a molecular weight of 562.47 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[4-(trifluoromethyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12,14-dicarbaldehyde is sourced from PubChem (CID 171520024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).