8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C41H71NS2 — CID 166511306

IUPAC8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C(C)C)sc2-c2sc(C(C)C)cc2N1CC
InChIInChI=1S/C41H71NS2/c1-8-11-13-15-17-19-21-23-25-27-29-41(30-28-26-24-22-20-18-16-14-12-9-2)35-31-37(33(4)5)43-39(35)40-36(42(41)10-3)32-38(44-40)34(6)7/h31-34H,8-30H2,1-7H3
InChIKeyUFXAHLHMLOTNPY-UHFFFAOYSA-N
MW642.16 g/mol
LogP15.38
Rot. Bonds25

About 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 166511306) has the molecular formula C41H71NS2 and a molecular weight of 642.16 g/mol. Its IUPAC name is 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Name8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID166511306
Molecular FormulaC41H71NS2
Molecular Weight642.16 g/mol
Exact Mass641.50
IUPAC Name8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C(C)C)sc2-c2sc(C(C)C)cc2N1CC
InChIInChI=1S/C41H71NS2/c1-8-11-13-15-17-19-21-23-25-27-29-41(30-28-26-24-22-20-18-16-14-12-9-2)35-31-37(33(4)5)43-39(35)40-36(42(41)10-3)32-38(44-40)34(6)7/h31-34H,8-30H2,1-7H3
InChIKeyUFXAHLHMLOTNPY-UHFFFAOYSA-N
XLogP15.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.16
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-hexyloctyl)-4,11-di(propan-2-yl)spiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,9'-fluorene]
CID 166511297
ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 164530817
7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176857386
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
4,10-di(propan-2-yl)-7-propyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176857864
9,18-dipentyl-6,15-di(propan-2-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 176857688
2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one
CID 143949456
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993
4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
CID 90361915
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575

Frequently Asked Questions

What is the IUPAC name of 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 166511306) is 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C(C)C)sc2-c2sc(C(C)C)cc2N1CC.
What is the InChIKey of 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is UFXAHLHMLOTNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71NS2/c1-8-11-13-15-17-19-21-23-25-27-29-41(30-28-26-24-22-20-18-16-14-12-9-2)35-31-37(33(4)5)43-39(35)40-36(42(41)10-3)32-38(44-40)34(6)7/h31-34H,8-30H2,1-7H3.
What are the key properties of 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 642.16 g/mol, XLogP of 15.38, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 166511306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).