(3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole

C72H86N2O4S4 — CID 159908530

About (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole

(3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole (PubChem CID 159908530) has the molecular formula C72H86N2O4S4 and a molecular weight of 1171.76 g/mol. Its IUPAC name is (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole.

Molecular Properties

• Compound Name: (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole
• PubChem CID: 159908530
• Molecular Formula: C72H86N2O4S4
• Molecular Weight: 1171.76 g/mol
• Exact Mass: 1170.55
• IUPAC Name: (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole
• SMILES: C#CC#CC#CS(=O)(=O)/C(CCCCCCCC)=c1\c(=c2/c(=C(\CCCCCCCC)S(=O)(=O)C#CC#CC#C)c3ccc(-c4cc(CCCCCCCCCCCCCC)c(-c5ccc(C)s5)s4)cc3n2C)n(C)c2cc(C)ccc12
• InChI: InChI=1S/C72H86N2O4S4/c1-10-15-20-25-28-29-30-31-32-33-34-37-42-59-55-65(80-72(59)64-50-46-57(7)79-64)58-47-49-61-63(54-58)74(9)71(69(61)67(44-39-36-27-22-17-12-3)82(77,78)52-41-24-19-14-5)70-68(60-48-45-56(6)53-62(60)73(70)8)66(43-38-35-26-21-16-11-2)81(75,76)51-40-23-18-13-4/h4-5,45-50,53-55H,10-12,15-17,20-22,25-39,42-44H2,1-3,6-9H3/b68-66-,69-67+,71-70?
• InChIKey: NHLGRWJZDSAQHY-SOFLWQCHSA-N
• XLogP: 17.02
• TPSA: 78.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.76
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole?

The IUPAC name of (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole (CID 159908530) is (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole.

What is the SMILES notation for (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole?

The canonical SMILES for (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole is C#CC#CC#CS(=O)(=O)/C(CCCCCCCC)=c1\c(=c2/c(=C(\CCCCCCCC)S(=O)(=O)C#CC#CC#C)c3ccc(-c4cc(CCCCCCCCCCCCCC)c(-c5ccc(C)s5)s4)cc3n2C)n(C)c2cc(C)ccc12.

What is the InChIKey of (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole?

The InChIKey is NHLGRWJZDSAQHY-SOFLWQCHSA-N. The full InChI is InChI=1S/C72H86N2O4S4/c1-10-15-20-25-28-29-30-31-32-33-34-37-42-59-55-65(80-72(59)64-50-46-57(7)79-64)58-47-49-61-63(54-58)74(9)71(69(61)67(44-39-36-27-22-17-12-3)82(77,78)52-41-24-19-14-5)70-68(60-48-45-56(6)53-62(60)73(70)8)66(43-38-35-26-21-16-11-2)81(75,76)51-40-23-18-13-4/h4-5,45-50,53-55H,10-12,15-17,20-22,25-39,42-44H2,1-3,6-9H3/b68-66-,69-67+,71-70?.

What are the key properties of (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole?

(3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole has a molecular weight of 1171.76 g/mol, XLogP of 17.02, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-2-[(3E)-3-(1-hexa-1,3,5-triynylsulfonylnonylidene)-1-methyl-6-[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]indol-2-ylidene]-1,6-dimethylindole is sourced from PubChem (CID 159908530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).