2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C57H61N4S3+ — CID 126592092

About 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 126592092) has the molecular formula C57H61N4S3+ and a molecular weight of 898.34 g/mol. Its IUPAC name is 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
• PubChem CID: 126592092
• Molecular Formula: C57H61N4S3+
• Molecular Weight: 898.34 g/mol
• Exact Mass: 897.41
• IUPAC Name: 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
• SMILES: C=Cc1ccc(CSc2nnc(SC3=C(/C=C/C4=[N+](CCCC)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(CCCC)c4ccc5ccccc5c4C3(C)C)s2)cc1
• InChI: InChI=1S/C57H61N4S3/c1-8-11-36-60-47-32-28-41-18-13-15-22-45(41)51(47)56(4,5)49(60)34-30-43-20-17-21-44(53(43)63-55-59-58-54(64-55)62-38-40-26-24-39(10-3)25-27-40)31-35-50-57(6,7)52-46-23-16-14-19-42(46)29-33-48(52)61(50)37-12-9-2/h10,13-16,18-19,22-35H,3,8-9,11-12,17,20-21,36-38H2,1-2,4-7H3/q+1
• InChIKey: IEQBSIXKOYQYHQ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 32.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.34
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 126592092) is 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is C=Cc1ccc(CSc2nnc(SC3=C(/C=C/C4=[N+](CCCC)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(CCCC)c4ccc5ccccc5c4C3(C)C)s2)cc1.

What is the InChIKey of 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The InChIKey is IEQBSIXKOYQYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N4S3/c1-8-11-36-60-47-32-28-41-18-13-15-22-45(41)51(47)56(4,5)49(60)34-30-43-20-17-21-44(53(43)63-55-59-58-54(64-55)62-38-40-26-24-39(10-3)25-27-40)31-35-50-57(6,7)52-46-23-16-14-19-42(46)29-33-48(52)61(50)37-12-9-2/h10,13-16,18-19,22-35H,3,8-9,11-12,17,20-21,36-38H2,1-2,4-7H3/q+1.

What are the key properties of 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 898.34 g/mol, XLogP of 16.15, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E)-2-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 126592092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).