(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

C61H66N4O4S4 — CID 102429955

IUPAC(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCn1c2cc(/C=C(\C#N)C(=O)O)sc2c2sc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5cc6c(s5)c5sc(/C=C(\C#N)C(=O)O)cc5n6CCCCCC)ccc3-4)cc21
InChIInChI=1S/C61H66N4O4S4/c1-5-9-13-17-25-61(26-18-14-10-6-2)47-31-39(53-35-51-57(72-53)55-49(64(51)27-19-15-11-7-3)33-43(70-55)29-41(37-62)59(66)67)21-23-45(47)46-24-22-40(32-48(46)61)54-36-52-58(73-54)56-50(65(52)28-20-16-12-8-4)34-44(71-56)30-42(38-63)60(68)69/h21-24,29-36H,5-20,25-28H2,1-4H3,(H,66,67)(H,68,69)/b41-29+,42-30+
InChIKeyYWBMCWNGSGFLLL-ZOZONKMWSA-N
MW1047.49 g/mol
LogP18.83
Rot. Bonds26

About (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (PubChem CID 102429955) has the molecular formula C61H66N4O4S4 and a molecular weight of 1047.49 g/mol. Its IUPAC name is (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
PubChem CID102429955
Molecular FormulaC61H66N4O4S4
Molecular Weight1047.49 g/mol
Exact Mass1046.40
IUPAC Name(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCn1c2cc(/C=C(\C#N)C(=O)O)sc2c2sc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5cc6c(s5)c5sc(/C=C(\C#N)C(=O)O)cc5n6CCCCCC)ccc3-4)cc21
InChIInChI=1S/C61H66N4O4S4/c1-5-9-13-17-25-61(26-18-14-10-6-2)47-31-39(53-35-51-57(72-53)55-49(64(51)27-19-15-11-7-3)33-43(70-55)29-41(37-62)59(66)67)21-23-45(47)46-24-22-40(32-48(46)61)54-36-52-58(73-54)56-50(65(52)28-20-16-12-8-4)34-44(71-56)30-42(38-63)60(68)69/h21-24,29-36H,5-20,25-28H2,1-4H3,(H,66,67)(H,68,69)/b41-29+,42-30+
InChIKeyYWBMCWNGSGFLLL-ZOZONKMWSA-N
XLogP18.83
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.49
LogP ≤ 518.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102104590
(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177388821
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (CID 102429955) is (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is CCCCCCn1c2cc(/C=C(\C#N)C(=O)O)sc2c2sc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5cc6c(s5)c5sc(/C=C(\C#N)C(=O)O)cc5n6CCCCCC)ccc3-4)cc21.
What is the InChIKey of (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is YWBMCWNGSGFLLL-ZOZONKMWSA-N. The full InChI is InChI=1S/C61H66N4O4S4/c1-5-9-13-17-25-61(26-18-14-10-6-2)47-31-39(53-35-51-57(72-53)55-49(64(51)27-19-15-11-7-3)33-43(70-55)29-41(37-62)59(66)67)21-23-45(47)46-24-22-40(32-48(46)61)54-36-52-58(73-54)56-50(65(52)28-20-16-12-8-4)34-44(71-56)30-42(38-63)60(68)69/h21-24,29-36H,5-20,25-28H2,1-4H3,(H,66,67)(H,68,69)/b41-29+,42-30+.
What are the key properties of (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1047.49 g/mol, XLogP of 18.83, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102429955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).