(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

C68H84N2O3S2 — CID 130310508

IUPAC(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc4c(s3)-c3sc(/C=C(/C)C#N)cc3C4(C)C)cc2)c(OCCCCCC)c1
InChIInChI=1S/C68H84N2O3S2/c1-10-15-19-22-36-71-53-31-33-55(62(43-53)73-38-24-21-17-12-3)50-27-29-51(30-28-50)64-57(41-49(14-5)25-18-13-4)60-42-52(56-32-26-47(6)40-61(56)72-37-23-20-16-11-2)34-35-70(60)65(64)63-45-59-67(75-63)66-58(68(59,8)9)44-54(74-66)39-48(7)46-69/h26-35,39-40,42-45,49H,10-25,36-38,41H2,1-9H3/b48-39-
InChIKeyRCCNEAFXBWRKHM-HCTBILRNSA-N
MW1041.56 g/mol
LogP20.91
Rot. Bonds29

About (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (PubChem CID 130310508) has the molecular formula C68H84N2O3S2 and a molecular weight of 1041.56 g/mol. Its IUPAC name is (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
PubChem CID130310508
Molecular FormulaC68H84N2O3S2
Molecular Weight1041.56 g/mol
Exact Mass1040.59
IUPAC Name(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc4c(s3)-c3sc(/C=C(/C)C#N)cc3C4(C)C)cc2)c(OCCCCCC)c1
InChIInChI=1S/C68H84N2O3S2/c1-10-15-19-22-36-71-53-31-33-55(62(43-53)73-38-24-21-17-12-3)50-27-29-51(30-28-50)64-57(41-49(14-5)25-18-13-4)60-42-52(56-32-26-47(6)40-61(56)72-37-23-20-16-11-2)34-35-70(60)65(64)63-45-59-67(75-63)66-58(68(59,8)9)44-54(74-66)39-48(7)46-69/h26-35,39-40,42-45,49H,10-25,36-38,41H2,1-9H3/b48-39-
InChIKeyRCCNEAFXBWRKHM-HCTBILRNSA-N
XLogP20.91
TPSA55.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.56
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (CID 130310508) is (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3cc4c(s3)-c3sc(/C=C(/C)C#N)cc3C4(C)C)cc2)c(OCCCCCC)c1.
What is the InChIKey of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The InChIKey is RCCNEAFXBWRKHM-HCTBILRNSA-N. The full InChI is InChI=1S/C68H84N2O3S2/c1-10-15-19-22-36-71-53-31-33-55(62(43-53)73-38-24-21-17-12-3)50-27-29-51(30-28-50)64-57(41-49(14-5)25-18-13-4)60-42-52(56-32-26-47(6)40-61(56)72-37-23-20-16-11-2)34-35-70(60)65(64)63-45-59-67(75-63)66-58(68(59,8)9)44-54(74-66)39-48(7)46-69/h26-35,39-40,42-45,49H,10-25,36-38,41H2,1-9H3/b48-39-.
What are the key properties of (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
(Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile has a molecular weight of 1041.56 g/mol, XLogP of 20.91, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[10-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).