[4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate

C102H141BN2O16S5 — CID 161048229

About [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate

[4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate (PubChem CID 161048229) has the molecular formula C102H141BN2O16S5 and a molecular weight of 1822.39 g/mol. Its IUPAC name is [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate.

Molecular Properties

• Compound Name: [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate
• PubChem CID: 161048229
• Molecular Formula: C102H141BN2O16S5
• Molecular Weight: 1822.39 g/mol
• Exact Mass: 1820.90
• IUPAC Name: [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate
• SMILES: C=CC(=O)OCCOC(=O)CCSCCOC(=O)C(CC(C)(CC(CC(C)(C)C#N)c1ccc(C(=O)OCCCCCCC(CC)CCCCC)cc1)C(=O)OCCCC)SC(=S)c1ccccc1.CCCCCCCCCCC1COB(c2ccc(C(=O)OCc3ccc(C(CC(C)(CC(C)(C)C#N)C(=O)OCCCC)SC(=S)c4ccccc4)cc3)cc2)O1
• InChI: InChI=1S/C55H79NO10S3.C47H62BNO6S2/c1-8-12-17-22-42(10-3)23-18-14-15-21-32-64-50(59)44-28-26-43(27-29-44)46(38-54(5,6)41-56)39-55(7,53(61)66-31-13-9-2)40-47(69-52(67)45-24-19-16-20-25-45)51(60)65-35-37-68-36-30-49(58)63-34-33-62-48(57)11-4;1-6-8-10-11-12-13-14-18-21-41-33-54-48(55-41)40-28-26-38(27-29-40)43(50)53-32-36-22-24-37(25-23-36)42(57-44(56)39-19-16-15-17-20-39)31-47(5,34-46(3,4)35-49)45(51)52-30-9-7-2/h11,16,19-20,24-29,42,46-47H,4,8-10,12-15,17-18,21-23,30-40H2,1-3,5-7H3;15-17,19-20,22-29,41-42H,6-14,18,21,30-34H2,1-5H3
• InChIKey: UBUABZDVBREZMH-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 250.14 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.39
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate?

The IUPAC name of [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate (CID 161048229) is [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate.

What is the SMILES notation for [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate?

The canonical SMILES for [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate is C=CC(=O)OCCOC(=O)CCSCCOC(=O)C(CC(C)(CC(CC(C)(C)C#N)c1ccc(C(=O)OCCCCCCC(CC)CCCCC)cc1)C(=O)OCCCC)SC(=S)c1ccccc1.CCCCCCCCCCC1COB(c2ccc(C(=O)OCc3ccc(C(CC(C)(CC(C)(C)C#N)C(=O)OCCCC)SC(=S)c4ccccc4)cc3)cc2)O1.

What is the InChIKey of [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate?

The InChIKey is UBUABZDVBREZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79NO10S3.C47H62BNO6S2/c1-8-12-17-22-42(10-3)23-18-14-15-21-32-64-50(59)44-28-26-43(27-29-44)46(38-54(5,6)41-56)39-55(7,53(61)66-31-13-9-2)40-47(69-52(67)45-24-19-16-20-25-45)51(60)65-35-37-68-36-30-49(58)63-34-33-62-48(57)11-4;1-6-8-10-11-12-13-14-18-21-41-33-54-48(55-41)40-28-26-38(27-29-40)43(50)53-32-36-22-24-37(25-23-36)42(57-44(56)39-19-16-15-17-20-39)31-47(5,34-46(3,4)35-49)45(51)52-30-9-7-2/h11,16,19-20,24-29,42,46-47H,4,8-10,12-15,17-18,21-23,30-40H2,1-3,5-7H3;15-17,19-20,22-29,41-42H,6-14,18,21,30-34H2,1-5H3.

What are the key properties of [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate?

[4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate has a molecular weight of 1822.39 g/mol, XLogP of 24.48, 61 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate is sourced from PubChem (CID 161048229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).