(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol

C62H76N2O2S2 — CID 136694916

IUPAC(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol
SMILESCCCCCCCCCCCCc1cc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)sc1-c1sc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C62H76N2O2S2/c1-3-5-7-9-11-13-15-17-19-23-29-53-47-59(51-39-35-49(36-40-51)57(65)43-45-63-55-31-25-21-26-32-55)67-61(53)62-54(30-24-20-18-16-14-12-10-8-6-4-2)48-60(68-62)52-41-37-50(38-42-52)58(66)44-46-64-56-33-27-22-28-34-56/h21-22,25-28,31-48,65-66H,3-20,23-24,29-30H2,1-2H3/b57-43-,58-44-,63-45+,64-46+
InChIKeyJWMPWNBWUXXCRM-WZQAZFNMSA-N
MW945.44 g/mol
LogP20.34
Rot. Bonds31

About (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol

(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol (PubChem CID 136694916) has the molecular formula C62H76N2O2S2 and a molecular weight of 945.44 g/mol. Its IUPAC name is (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol
PubChem CID136694916
Molecular FormulaC62H76N2O2S2
Molecular Weight945.44 g/mol
Exact Mass944.53
IUPAC Name(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol
SMILESCCCCCCCCCCCCc1cc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)sc1-c1sc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)cc1CCCCCCCCCCCC
InChIInChI=1S/C62H76N2O2S2/c1-3-5-7-9-11-13-15-17-19-23-29-53-47-59(51-39-35-49(36-40-51)57(65)43-45-63-55-31-25-21-26-32-55)67-61(53)62-54(30-24-20-18-16-14-12-10-8-6-4-2)48-60(68-62)52-41-37-50(38-42-52)58(66)44-46-64-56-33-27-22-28-34-56/h21-22,25-28,31-48,65-66H,3-20,23-24,29-30H2,1-2H3/b57-43-,58-44-,63-45+,64-46+
InChIKeyJWMPWNBWUXXCRM-WZQAZFNMSA-N
XLogP20.34
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.44
LogP ≤ 520.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol with MolForge

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Related Compounds

3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
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-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 88975831
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58121713
1-[4-(2,5-dihexylphenyl)phenyl]-N-phenylmethanimine
CID 101410625
(2-pentylphenyl)-phenyldiazene
CID 90460821
(2Z)-2-[4-[4-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-phenyl-1,3-dithiol-2-ylidene]-4-methyl-5-phenyl-1,3-dithiole
CID 58225654

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol?
The IUPAC name of (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol (CID 136694916) is (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol.
What is the SMILES notation for (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol?
The canonical SMILES for (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol is CCCCCCCCCCCCc1cc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)sc1-c1sc(-c2ccc(/C(O)=C/C=N/c3ccccc3)cc2)cc1CCCCCCCCCCCC.
What is the InChIKey of (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol?
The InChIKey is JWMPWNBWUXXCRM-WZQAZFNMSA-N. The full InChI is InChI=1S/C62H76N2O2S2/c1-3-5-7-9-11-13-15-17-19-23-29-53-47-59(51-39-35-49(36-40-51)57(65)43-45-63-55-31-25-21-26-32-55)67-61(53)62-54(30-24-20-18-16-14-12-10-8-6-4-2)48-60(68-62)52-41-37-50(38-42-52)58(66)44-46-64-56-33-27-22-28-34-56/h21-22,25-28,31-48,65-66H,3-20,23-24,29-30H2,1-2H3/b57-43-,58-44-,63-45+,64-46+.
What are the key properties of (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol?
(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol has a molecular weight of 945.44 g/mol, XLogP of 20.34, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol is sourced from PubChem (CID 136694916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).