(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C85H112N2O2S6 — CID 58419440

IUPAC(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(-c7ccc8c(c7)C(C)(C)c7ccccc7N8CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C85H112N2O2S6/c1-11-18-25-32-41-60-53-74(90-73(60)59-69(86-10)84(88)89)79-63(43-34-27-20-13-3)55-76(92-79)81-65(45-36-29-22-15-5)57-78(94-81)83-66(46-37-30-23-16-6)58-77(95-83)82-64(44-35-28-21-14-4)56-75(93-82)80-62(42-33-26-19-12-2)54-72(91-80)61-49-50-71-68(52-61)85(8,9)67-47-38-39-48-70(67)87(71)51-40-31-24-17-7/h38-39,47-50,52-59H,11-37,40-46,51H2,1-9H3,(H,88,89)/b69-59-
InChIKeyXIUDLHSVTWHRSB-AFNPPIGKSA-N
MW1386.24 g/mol
LogP29.50
Rot. Bonds43

About (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 58419440) has the molecular formula C85H112N2O2S6 and a molecular weight of 1386.24 g/mol. Its IUPAC name is (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID58419440
Molecular FormulaC85H112N2O2S6
Molecular Weight1386.24 g/mol
Exact Mass1384.70
IUPAC Name(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(-c7ccc8c(c7)C(C)(C)c7ccccc7N8CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C85H112N2O2S6/c1-11-18-25-32-41-60-53-74(90-73(60)59-69(86-10)84(88)89)79-63(43-34-27-20-13-3)55-76(92-79)81-65(45-36-29-22-15-5)57-78(94-81)83-66(46-37-30-23-16-6)58-77(95-83)82-64(44-35-28-21-14-4)56-75(93-82)80-62(42-33-26-19-12-2)54-72(91-80)61-49-50-71-68(52-61)85(8,9)67-47-38-39-48-70(67)87(71)51-40-31-24-17-7/h38-39,47-50,52-59H,11-37,40-46,51H2,1-9H3,(H,88,89)/b69-59-
InChIKeyXIUDLHSVTWHRSB-AFNPPIGKSA-N
XLogP29.50
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.24
LogP ≤ 529.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 58419440) is (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(-c7ccc8c(c7)C(C)(C)c7ccccc7N8CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is XIUDLHSVTWHRSB-AFNPPIGKSA-N. The full InChI is InChI=1S/C85H112N2O2S6/c1-11-18-25-32-41-60-53-74(90-73(60)59-69(86-10)84(88)89)79-63(43-34-27-20-13-3)55-76(92-79)81-65(45-36-29-22-15-5)57-78(94-81)83-66(46-37-30-23-16-6)58-77(95-83)82-64(44-35-28-21-14-4)56-75(93-82)80-62(42-33-26-19-12-2)54-72(91-80)61-49-50-71-68(52-61)85(8,9)67-47-38-39-48-70(67)87(71)51-40-31-24-17-7/h38-39,47-50,52-59H,11-37,40-46,51H2,1-9H3,(H,88,89)/b69-59-.
What are the key properties of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 1386.24 g/mol, XLogP of 29.50, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58419440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).