(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'}

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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).