(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C60H62N2O5S — CID 157397545

IUPAC(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c3cc(-c4ccc(C)cc4OC#CC#CC#C)ccn23)s1)C(=O)O
InChIInChI=1S/C60H62N2O5S/c1-8-13-17-20-36-65-48-29-32-50(55(41-48)67-38-22-19-15-10-3)45-25-27-46(28-26-45)58-57(44(12-5)23-16-11-4)53-40-47(51-31-24-43(6)39-54(51)66-37-21-18-14-9-2)34-35-62(53)59(58)56-33-30-49(68-56)42-52(61-7)60(63)64/h2,24-35,39-42,44H,8,10-13,15-17,19-20,22-23,36,38H2,1,3-6H3,(H,63,64)/b52-42-
InChIKeyFOZWWOMDXVKSPD-UWOJDMBZSA-N
MW923.23 g/mol
LogP15.90
Rot. Bonds24

About (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 157397545) has the molecular formula C60H62N2O5S and a molecular weight of 923.23 g/mol. Its IUPAC name is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID157397545
Molecular FormulaC60H62N2O5S
Molecular Weight923.23 g/mol
Exact Mass922.44
IUPAC Name(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c3cc(-c4ccc(C)cc4OC#CC#CC#C)ccn23)s1)C(=O)O
InChIInChI=1S/C60H62N2O5S/c1-8-13-17-20-36-65-48-29-32-50(55(41-48)67-38-22-19-15-10-3)45-25-27-46(28-26-45)58-57(44(12-5)23-16-11-4)53-40-47(51-31-24-43(6)39-54(51)66-37-21-18-14-9-2)34-35-62(53)59(58)56-33-30-49(68-56)42-52(61-7)60(63)64/h2,24-35,39-42,44H,8,10-13,15-17,19-20,22-23,36,38H2,1,3-6H3,(H,63,64)/b52-42-
InChIKeyFOZWWOMDXVKSPD-UWOJDMBZSA-N
XLogP15.90
TPSA73.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.23
LogP ≤ 515.90
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 157397545) is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c3cc(-c4ccc(C)cc4OC#CC#CC#C)ccn23)s1)C(=O)O.
What is the InChIKey of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is FOZWWOMDXVKSPD-UWOJDMBZSA-N. The full InChI is InChI=1S/C60H62N2O5S/c1-8-13-17-20-36-65-48-29-32-50(55(41-48)67-38-22-19-15-10-3)45-25-27-46(28-26-45)58-57(44(12-5)23-16-11-4)53-40-47(51-31-24-43(6)39-54(51)66-37-21-18-14-9-2)34-35-62(53)59(58)56-33-30-49(68-56)42-52(61-7)60(63)64/h2,24-35,39-42,44H,8,10-13,15-17,19-20,22-23,36,38H2,1,3-6H3,(H,63,64)/b52-42-.
What are the key properties of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 923.23 g/mol, XLogP of 15.90, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 157397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).