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

C32H53NS2 — CID 102167313

IUPAC7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccsc2c2sccc21
InChIInChI=1S/C32H53NS2/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-33-29-23-25-34-31(29)32-30(33)24-26-35-32/h23-26,28H,3-22,27H2,1-2H3
InChIKeyPXXPOZBQLJJAHM-UHFFFAOYSA-N
MW515.92 g/mol
LogP12.38
Rot. Bonds22

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

7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102167313) has the molecular formula C32H53NS2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102167313
Molecular FormulaC32H53NS2
Molecular Weight515.92 g/mol
Exact Mass515.36
IUPAC Name7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccsc2c2sccc21
InChIInChI=1S/C32H53NS2/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-33-29-23-25-34-31(29)32-30(33)24-26-35-32/h23-26,28H,3-22,27H2,1-2H3
InChIKeyPXXPOZBQLJJAHM-UHFFFAOYSA-N
XLogP12.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 67247093
9-(2-decyltetradecyl)carbazole
CID 86094421
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
7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102343564
9-(2-hexylnonyl)-2,7-di(propan-2-yl)carbazole
CID 153380542
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822

Frequently Asked Questions

What is the IUPAC name of 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102167313) is 7-(2-decyltetradecyl)-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-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccsc2c2sccc21.
What is the InChIKey of 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is PXXPOZBQLJJAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NS2/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-33-29-23-25-34-31(29)32-30(33)24-26-35-32/h23-26,28H,3-22,27H2,1-2H3.
What are the key properties of 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 515.92 g/mol, XLogP of 12.38, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).