2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole

C43H45N4S3+ — CID 123152562

About 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole

2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole (PubChem CID 123152562) has the molecular formula C43H45N4S3+ and a molecular weight of 714.06 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole
• PubChem CID: 123152562
• Molecular Formula: C43H45N4S3+
• Molecular Weight: 714.06 g/mol
• Exact Mass: 713.28
• IUPAC Name: 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole
• SMILES: C=Cc1ccc(CSc2nnc(SC3=C(C=CC4=[N+](C)c5ccccc5C4(C)C)CCCC3=CC=C3N(C)c4ccccc4C3(C)C)s2)cc1
• InChI: InChI=1S/C43H45N4S3/c1-8-29-20-22-30(23-21-29)28-48-40-44-45-41(50-40)49-39-31(24-26-37-42(2,3)33-16-9-11-18-35(33)46(37)6)14-13-15-32(39)25-27-38-43(4,5)34-17-10-12-19-36(34)47(38)7/h8-12,16-27H,1,13-15,28H2,2-7H3/q+1
• InChIKey: MAUQSLQBXVAPPU-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 32.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.06
LogP ≤ 5	11.50
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-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole?

The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole (CID 123152562) is 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole.

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

The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole is C=Cc1ccc(CSc2nnc(SC3=C(C=CC4=[N+](C)c5ccccc5C4(C)C)CCCC3=CC=C3N(C)c4ccccc4C3(C)C)s2)cc1.

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

The InChIKey is MAUQSLQBXVAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N4S3/c1-8-29-20-22-30(23-21-29)28-48-40-44-45-41(50-40)49-39-31(24-26-37-42(2,3)33-16-9-11-18-35(33)46(37)6)14-13-15-32(39)25-27-38-43(4,5)34-17-10-12-19-36(34)47(38)7/h8-12,16-27H,1,13-15,28H2,2-7H3/q+1.

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

2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 714.06 g/mol, XLogP of 11.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethenylphenyl)methylsulfanyl]-5-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 123152562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).