7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C25H39NS2 — CID 67247093

IUPAC7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccsc2c2sccc21
InChIInChI=1S/C25H39NS2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)26-22-17-19-27-24(22)25-23(26)18-20-28-25/h17-21H,3-16H2,1-2H3
InChIKeyYUBYNLQVIVPEFV-UHFFFAOYSA-N
MW417.73 g/mol
LogP9.96
Rot. Bonds15

About 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 67247093) has the molecular formula C25H39NS2 and a molecular weight of 417.73 g/mol. Its IUPAC name is 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID67247093
Molecular FormulaC25H39NS2
Molecular Weight417.73 g/mol
Exact Mass417.25
IUPAC Name7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCC(CCCCCCCC)n1c2ccsc2c2sccc21
InChIInChI=1S/C25H39NS2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)26-22-17-19-27-24(22)25-23(26)18-20-28-25/h17-21H,3-16H2,1-2H3
InChIKeyYUBYNLQVIVPEFV-UHFFFAOYSA-N
XLogP9.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-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-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
3,13-dihexyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 102226094
3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
CID 122215225
10,13,16-trihexyl-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 122215226
5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
CID 121344575
2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3,6-dibromo-2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
CID 160651573
1-(3-methylthiophen-2-yl)tridecan-1-ol
CID 65148369
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
1-(3-chlorothiophen-2-yl)tridecan-1-ol
CID 115789521
7-octan-2-yl-1-benzothiophene
CID 170009211
4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176800594

Frequently Asked Questions

What is the IUPAC name of 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 67247093) is 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCC(CCCCCCCC)n1c2ccsc2c2sccc21.
What is the InChIKey of 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is YUBYNLQVIVPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NS2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)26-22-17-19-27-24(22)25-23(26)18-20-28-25/h17-21H,3-16H2,1-2H3.
What are the key properties of 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 417.73 g/mol, XLogP of 9.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 67247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).