3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde

C24H20F6N2O2S3 — CID 167051548

IUPAC3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
SMILESCC(Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F
InChIInChI=1S/C24H20F6N2O2S3/c1-11(5-23(25,26)27)7-31-15-3-13(9-33)35-19(15)21-17(31)18-22(37-21)20-16(4-14(10-34)36-20)32(18)8-12(2)6-24(28,29)30/h3-4,9-12H,5-8H2,1-2H3
InChIKeyQQGWSWQIYZUIEF-UHFFFAOYSA-N
MW578.63 g/mol
LogP8.89
Rot. Bonds8

About 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde

3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde (PubChem CID 167051548) has the molecular formula C24H20F6N2O2S3 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde.

Molecular Properties

Compound Name3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
PubChem CID167051548
Molecular FormulaC24H20F6N2O2S3
Molecular Weight578.63 g/mol
Exact Mass578.06
IUPAC Name3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
SMILESCC(Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F
InChIInChI=1S/C24H20F6N2O2S3/c1-11(5-23(25,26)27)7-31-15-3-13(9-33)35-19(15)21-17(31)18-22(37-21)20-16(4-14(10-34)36-20)32(18)8-12(2)6-24(28,29)30/h3-4,9-12H,5-8H2,1-2H3
InChIKeyQQGWSWQIYZUIEF-UHFFFAOYSA-N
XLogP8.89
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The IUPAC name of 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde (CID 167051548) is 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde.
What is the SMILES notation for 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The canonical SMILES for 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde is CC(Cn1c2cc(C=O)sc2c2sc3c4sc(C=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F.
What is the InChIKey of 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
The InChIKey is QQGWSWQIYZUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O2S3/c1-11(5-23(25,26)27)7-31-15-3-13(9-33)35-19(15)21-17(31)18-22(37-21)20-16(4-14(10-34)36-20)32(18)8-12(2)6-24(28,29)30/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde?
3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde has a molecular weight of 578.63 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde is sourced from PubChem (CID 167051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).