3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane

C29H43F3N2S — CID 143792575

IUPAC3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane
SMILESCC.CC.CC.CCC(C)C(C)(CC)C1SN=C2c3cc(C(F)(F)F)ccc3-c3ccccc3N21
InChIInChI=1S/C23H25F3N2S.3C2H6/c1-5-14(3)22(4,6-2)21-28-19-10-8-7-9-17(19)16-12-11-15(23(24,25)26)13-18(16)20(28)27-29-21;3*1-2/h7-14,21H,5-6H2,1-4H3;3*1-2H3
InChIKeyGUQYCLMMZCWTTL-UHFFFAOYSA-N
MW508.74 g/mol
LogP10.47
Rot. Bonds4

About 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane

3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane (PubChem CID 143792575) has the molecular formula C29H43F3N2S and a molecular weight of 508.74 g/mol. Its IUPAC name is 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane.

Molecular Properties

Compound Name3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane
PubChem CID143792575
Molecular FormulaC29H43F3N2S
Molecular Weight508.74 g/mol
Exact Mass508.31
IUPAC Name3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane
SMILESCC.CC.CC.CCC(C)C(C)(CC)C1SN=C2c3cc(C(F)(F)F)ccc3-c3ccccc3N21
InChIInChI=1S/C23H25F3N2S.3C2H6/c1-5-14(3)22(4,6-2)21-28-19-10-8-7-9-17(19)16-12-11-15(23(24,25)26)13-18(16)20(28)27-29-21;3*1-2/h7-14,21H,5-6H2,1-4H3;3*1-2H3
InChIKeyGUQYCLMMZCWTTL-UHFFFAOYSA-N
XLogP10.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-fluoro-3-(2-fluoropentan-3-yl)-3H-[1,2,4]oxadiazolo[4,3-f]phenanthridine
CID 143792572
2-methyl-7-(trifluoromethyl)tetraphenylene
CID 162399376
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-2-ol
CID 139567013
2,10-ditert-butyltetraphenylene
CID 159208403
1-butan-2-yl-2-(2-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46309907
8,8-dimethyl-5-(trifluoromethyl)hexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002165
9-butan-2-yl-2-(trifluoromethyl)carbazole
CID 139447892
2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline
CID 118035584
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469
2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol
CID 150816010
16-(trifluoromethyl)-13-oxa-2,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
CID 132511211
2-[4-[2-[2-[4-[3-butan-2-yl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 162587113

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane?
The IUPAC name of 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane (CID 143792575) is 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane.
What is the SMILES notation for 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane?
The canonical SMILES for 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane is CC.CC.CC.CCC(C)C(C)(CC)C1SN=C2c3cc(C(F)(F)F)ccc3-c3ccccc3N21.
What is the InChIKey of 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane?
The InChIKey is GUQYCLMMZCWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2S.3C2H6/c1-5-14(3)22(4,6-2)21-28-19-10-8-7-9-17(19)16-12-11-15(23(24,25)26)13-18(16)20(28)27-29-21;3*1-2/h7-14,21H,5-6H2,1-4H3;3*1-2H3.
What are the key properties of 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane?
3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane has a molecular weight of 508.74 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylhexan-3-yl)-11-(trifluoromethyl)-3H-[1,2,4]thiadiazolo[4,3-f]phenanthridine;ethane is sourced from PubChem (CID 143792575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).