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]

C41H53NS2 — CID 166511297

IUPAC7-(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]
SMILESCCCCCCC(CCCCCC)CN1c2cc(C(C)C)sc2-c2sc(C(C)C)cc2C12c1ccccc1-c1ccccc12
InChIInChI=1S/C41H53NS2/c1-7-9-11-13-19-30(20-14-12-10-8-2)27-42-36-26-38(29(5)6)44-40(36)39-35(25-37(43-39)28(3)4)41(42)33-23-17-15-21-31(33)32-22-16-18-24-34(32)41/h15-18,21-26,28-30H,7-14,19-20,27H2,1-6H3
InChIKeyMHYWPQNJUXWODX-UHFFFAOYSA-N
MW624.02 g/mol
LogP13.37
Rot. Bonds14

About 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]

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] (PubChem CID 166511297) has the molecular formula C41H53NS2 and a molecular weight of 624.02 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name7-(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]
PubChem CID166511297
Molecular FormulaC41H53NS2
Molecular Weight624.02 g/mol
Exact Mass623.36
IUPAC Name7-(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]
SMILESCCCCCCC(CCCCCC)CN1c2cc(C(C)C)sc2-c2sc(C(C)C)cc2C12c1ccccc1-c1ccccc12
InChIInChI=1S/C41H53NS2/c1-7-9-11-13-19-30(20-14-12-10-8-2)27-42-36-26-38(29(5)6)44-40(36)39-35(25-37(43-39)28(3)4)41(42)33-23-17-15-21-31(33)32-22-16-18-24-34(32)41/h15-18,21-26,28-30H,7-14,19-20,27H2,1-6H3
InChIKeyMHYWPQNJUXWODX-UHFFFAOYSA-N
XLogP13.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.02
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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
11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]
CID 167265589
8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121360332
9-prop-2-enyl-9-tridecan-2-ylfluorene
CID 91582578
9-(2-hexylnonyl)-2,7-di(propan-2-yl)carbazole
CID 153380542
9-(2-decyltetradecyl)carbazole
CID 86094421
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
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-benzyltetradecylbenzene
CID 22920205
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-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90408527

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCCCCCC(CCCCCC)CN1c2cc(C(C)C)sc2-c2sc(C(C)C)cc2C12c1ccccc1-c1ccccc12.
What is the InChIKey of 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]?
The InChIKey is MHYWPQNJUXWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53NS2/c1-7-9-11-13-19-30(20-14-12-10-8-2)27-42-36-26-38(29(5)6)44-40(36)39-35(25-37(43-39)28(3)4)41(42)33-23-17-15-21-31(33)32-22-16-18-24-34(32)41/h15-18,21-26,28-30H,7-14,19-20,27H2,1-6H3.
What are the key properties of 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]?
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] has a molecular weight of 624.02 g/mol, XLogP of 13.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 166511297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).