4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole

C56H78N2S2 — CID 139212349

IUPAC4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2sc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2cccc4nsnc24)ccc1-3
InChIInChI=1S/C56H78N2S2/c1-5-9-13-17-21-27-38-55(39-28-22-18-14-10-6-2)47-34-26-25-32-45(47)53-50(55)51-54(59-53)46-37-36-43(44-33-31-35-49-52(44)58-60-57-49)42-48(46)56(51,40-29-23-19-15-11-7-3)41-30-24-20-16-12-8-4/h25-26,31-37,42H,5-24,27-30,38-41H2,1-4H3
InChIKeyRZCJPENEPRDLKP-UHFFFAOYSA-N
MW843.39 g/mol
LogP18.96
Rot. Bonds29

About 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole

4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole (PubChem CID 139212349) has the molecular formula C56H78N2S2 and a molecular weight of 843.39 g/mol. Its IUPAC name is 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
PubChem CID139212349
Molecular FormulaC56H78N2S2
Molecular Weight843.39 g/mol
Exact Mass842.56
IUPAC Name4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2sc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2cccc4nsnc24)ccc1-3
InChIInChI=1S/C56H78N2S2/c1-5-9-13-17-21-27-38-55(39-28-22-18-14-10-6-2)47-34-26-25-32-45(47)53-50(55)51-54(59-53)46-37-36-43(44-33-31-35-49-52(44)58-60-57-49)42-48(46)56(51,40-29-23-19-15-11-7-3)41-30-24-20-16-12-8-4/h25-26,31-37,42H,5-24,27-30,38-41H2,1-4H3
InChIKeyRZCJPENEPRDLKP-UHFFFAOYSA-N
XLogP18.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.39
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole 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

4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2,8-bis[7-(9,9-dihexylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 137451748
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857151

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole (CID 139212349) is 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2sc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2cccc4nsnc24)ccc1-3.
What is the InChIKey of 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole?
The InChIKey is RZCJPENEPRDLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N2S2/c1-5-9-13-17-21-27-38-55(39-28-22-18-14-10-6-2)47-34-26-25-32-45(47)53-50(55)51-54(59-53)46-37-36-43(44-33-31-35-49-52(44)58-60-57-49)42-48(46)56(51,40-29-23-19-15-11-7-3)41-30-24-20-16-12-8-4/h25-26,31-37,42H,5-24,27-30,38-41H2,1-4H3.
What are the key properties of 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole?
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole has a molecular weight of 843.39 g/mol, XLogP of 18.96, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 139212349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).