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

C40H42N2S4 — CID 139090228

IUPAC7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1.CCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/2C20H21NS2/c2*1-2-3-4-5-6-15-7-9-16(10-8-15)21-17-11-13-22-19(17)20-18(21)12-14-23-20/h2*7-14H,2-6H2,1H3
InChIKeyLOKDSNQXHJRPKQ-UHFFFAOYSA-N
MW679.06 g/mol
LogP14.06
Rot. Bonds12

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

7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 139090228) has the molecular formula C40H42N2S4 and a molecular weight of 679.06 g/mol. Its IUPAC name is 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID139090228
Molecular FormulaC40H42N2S4
Molecular Weight679.06 g/mol
Exact Mass678.22
IUPAC Name7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1.CCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/2C20H21NS2/c2*1-2-3-4-5-6-15-7-9-16(10-8-15)21-17-11-13-22-19(17)20-18(21)12-14-23-20/h2*7-14H,2-6H2,1H3
InChIKeyLOKDSNQXHJRPKQ-UHFFFAOYSA-N
XLogP14.06
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.06
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713191
2,2-Difluoro-14-phenyl-6,10,18,22-tetrathia-3-aza-1-azonia-2-boranuidaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(24),4(11),5(9),7,12,14,16,19(23),20-nonaene
CID 177642376
1,2-Bis{5-(2-benzo-thiazolyl)-2-methyl-6-trifluoromethylthieno[3,2-b]thiophen-2-yl}hexafluorocyclopentene
CID 129801367
1,2-Bis{5-(2-benzothiazolyl)-2-methylthieno[3,2-b]thiophen-3-yl}hexafluorocyclopentene
CID 129801395
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
CID 139258908
11-(4-Hexylphenyl)-9,19-dithia-11-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 44224950
4-(4h-dithieno[3,2-b:2',3'-d]pyrrol-4-yl)-N,N-diphenylaniline
CID 58370974
N-phenyldithienopyrrole
CID 68009682
4-(2-ethylhexyl)-4H-dithieno[3,2-b:2',3'-d]pyrrole
CID 68210177
9,18-Dioctyl-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 71528054
4-(2,6-Dimethylphenyl)-5-phenylthieno[3,2-b]pyrrole
CID 89876180

Frequently Asked Questions

What is the IUPAC name of 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 139090228) is 7-(4-hexylphenyl)-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-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1.CCCCCCc1ccc(-n2c3ccsc3c3sccc32)cc1.
What is the InChIKey of 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is LOKDSNQXHJRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21NS2/c2*1-2-3-4-5-6-15-7-9-16(10-8-15)21-17-11-13-22-19(17)20-18(21)12-14-23-20/h2*7-14H,2-6H2,1H3.
What are the key properties of 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 679.06 g/mol, XLogP of 14.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 139090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).