(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide

C50H68N2OS5 — CID 102111969

IUPAC(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide
SMILES[C-]#[N+][C@@H](C)C(=O)NCCc1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C50H68N2OS5/c1-7-11-15-19-23-37-33-44(42-29-27-41(54-42)31-32-52-50(53)36(5)51-6)56-48(37)45-35-39(25-21-17-13-9-3)49(58-45)46-34-38(24-20-16-12-8-2)47(57-46)43-30-28-40(55-43)26-22-18-14-10-4/h27-30,33-36H,7-26,31-32H2,1-5H3,(H,52,53)/t36-/m0/s1
InChIKeyCIMZFYVWERIBMX-BHVANESWSA-N
MW873.44 g/mol
LogP17.12
Rot. Bonds28

About (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide

(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide (PubChem CID 102111969) has the molecular formula C50H68N2OS5 and a molecular weight of 873.44 g/mol. Its IUPAC name is (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide
PubChem CID102111969
Molecular FormulaC50H68N2OS5
Molecular Weight873.44 g/mol
Exact Mass872.39
IUPAC Name(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide
SMILES[C-]#[N+][C@@H](C)C(=O)NCCc1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)s3)s2)s1
InChIInChI=1S/C50H68N2OS5/c1-7-11-15-19-23-37-33-44(42-29-27-41(54-42)31-32-52-50(53)36(5)51-6)56-48(37)45-35-39(25-21-17-13-9-3)49(58-45)46-34-38(24-20-16-12-8-2)47(57-46)43-30-28-40(55-43)26-22-18-14-10-4/h27-30,33-36H,7-26,31-32H2,1-5H3,(H,52,53)/t36-/m0/s1
InChIKeyCIMZFYVWERIBMX-BHVANESWSA-N
XLogP17.12
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.44
LogP ≤ 517.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide with MolForge

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Related Compounds

2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
CID 132538998
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
2-[5-[5-[5-[5-[5-(2-ethoxyethyl)thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexyl-5-(4-methylphenyl)thiophene
CID 59288539
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
CID 86058411
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide?
The IUPAC name of (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide (CID 102111969) is (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide.
What is the SMILES notation for (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide?
The canonical SMILES for (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide is [C-]#[N+][C@@H](C)C(=O)NCCc1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)s3)s2)s1.
What is the InChIKey of (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide?
The InChIKey is CIMZFYVWERIBMX-BHVANESWSA-N. The full InChI is InChI=1S/C50H68N2OS5/c1-7-11-15-19-23-37-33-44(42-29-27-41(54-42)31-32-52-50(53)36(5)51-6)56-48(37)45-35-39(25-21-17-13-9-3)49(58-45)46-34-38(24-20-16-12-8-2)47(57-46)43-30-28-40(55-43)26-22-18-14-10-4/h27-30,33-36H,7-26,31-32H2,1-5H3,(H,52,53)/t36-/m0/s1.
What are the key properties of (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide?
(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide has a molecular weight of 873.44 g/mol, XLogP of 17.12, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide is sourced from PubChem (CID 102111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).