2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C61H74N6OS8 — CID 163957388

IUPAC2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCCCCCCOc1cc(-c2c3c(c(-c4cc(C)c(-c5cc6c(s5)c5sc(CCCCCC)cc5n6CCCCCC)s4)c4nsnc24)N=S=N3)sc1-c1cc2c(s1)c1sc(CCCCCC)cc1n2CCCCCC
InChIInChI=1S/C61H74N6OS8/c1-7-12-17-22-27-39-33-41-57(69-39)59-43(66(41)29-24-19-14-9-3)35-48(73-59)56-38(6)32-46(71-56)50-52-54(64-75-62-52)51(55-53(50)63-76-65-55)47-37-45(68-31-26-21-16-11-5)61(72-47)49-36-44-60(74-49)58-42(67(44)30-25-20-15-10-4)34-40(70-58)28-23-18-13-8-2/h32-37H,7-31H2,1-6H3
InChIKeySEOLRNHLJWJUIS-UHFFFAOYSA-N
MW1163.84 g/mol
LogP23.34
Rot. Bonds30

About 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 163957388) has the molecular formula C61H74N6OS8 and a molecular weight of 1163.84 g/mol. Its IUPAC name is 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID163957388
Molecular FormulaC61H74N6OS8
Molecular Weight1163.84 g/mol
Exact Mass1162.37
IUPAC Name2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCCCCCCOc1cc(-c2c3c(c(-c4cc(C)c(-c5cc6c(s5)c5sc(CCCCCC)cc5n6CCCCCC)s4)c4nsnc24)N=S=N3)sc1-c1cc2c(s1)c1sc(CCCCCC)cc1n2CCCCCC
InChIInChI=1S/C61H74N6OS8/c1-7-12-17-22-27-39-33-41-57(69-39)59-43(66(41)29-24-19-14-9-3)35-48(73-59)56-38(6)32-46(71-56)50-52-54(64-75-62-52)51(55-53(50)63-76-65-55)47-37-45(68-31-26-21-16-11-5)61(72-47)49-36-44-60(74-49)58-42(67(44)30-25-20-15-10-4)34-40(70-58)28-23-18-13-8-2/h32-37H,7-31H2,1-6H3
InChIKeySEOLRNHLJWJUIS-UHFFFAOYSA-N
XLogP23.34
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.84
LogP ≤ 523.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Related Compounds

4-[5-[7-(3,4-Didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 90363285
4-[5-[7-(3,4-Didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 118457207
18-Methoxy-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
CID 122502660
3,27-Bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
CID 156753266
3,27-Bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7,23-dicarbaldehyde
CID 156901001
CID 161459346
CID 161459346
2,8-Bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-hexoxythiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 162473903
2,8-Bis[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-5-thia-11lambda4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
CID 162473906
4-(7-Dodecyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 162474121
4-[5-(10-Methyl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 162474122
4-[5-(7-Dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 162474126
4-(7-Dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 162474134

Frequently Asked Questions

What is the IUPAC name of 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 163957388) is 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is CCCCCCOc1cc(-c2c3c(c(-c4cc(C)c(-c5cc6c(s5)c5sc(CCCCCC)cc5n6CCCCCC)s4)c4nsnc24)N=S=N3)sc1-c1cc2c(s1)c1sc(CCCCCC)cc1n2CCCCCC.
What is the InChIKey of 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is SEOLRNHLJWJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74N6OS8/c1-7-12-17-22-27-39-33-41-57(69-39)59-43(66(41)29-24-19-14-9-3)35-48(73-59)56-38(6)32-46(71-56)50-52-54(64-75-62-52)51(55-53(50)63-76-65-55)47-37-45(68-31-26-21-16-11-5)61(72-47)49-36-44-60(74-49)58-42(67(44)30-25-20-15-10-4)34-40(70-58)28-23-18-13-8-2/h32-37H,7-31H2,1-6H3.
What are the key properties of 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 1163.84 g/mol, XLogP of 23.34, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-hexoxythiophen-2-yl]-8-[5-(7,10-dihexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-methylthiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 163957388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).