1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol

C56H60N6O4S2 — CID 21058897

IUPAC1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSCCSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N=C2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C56H60N6O4S2/c1-5-61(6-2)41-27-25-39(33-57-59-55-49-21-13-9-17-45(49)46-18-10-14-22-50(46)55)53(31-41)65-35-43(63)37-67-29-30-68-38-44(64)36-66-54-32-42(62(7-3)8-4)28-26-40(54)34-58-60-56-51-23-15-11-19-47(51)48-20-12-16-24-52(48)56/h9-28,31-34,43-44,63-64H,5-8,29-30,35-38H2,1-4H3/b57-33+,58-34+
InChIKeyVYBSBMPBOONEAE-ZPXPFAEMSA-N
MW945.27 g/mol
LogP10.73
Rot. Bonds23

About 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol

1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol (PubChem CID 21058897) has the molecular formula C56H60N6O4S2 and a molecular weight of 945.27 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol
PubChem CID21058897
Molecular FormulaC56H60N6O4S2
Molecular Weight945.27 g/mol
Exact Mass944.41
IUPAC Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSCCSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N=C2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C56H60N6O4S2/c1-5-61(6-2)41-27-25-39(33-57-59-55-49-21-13-9-17-45(49)46-18-10-14-22-50(46)55)53(31-41)65-35-43(63)37-67-29-30-68-38-44(64)36-66-54-32-42(62(7-3)8-4)28-26-40(54)34-58-60-56-51-23-15-11-19-47(51)48-20-12-16-24-52(48)56/h9-28,31-34,43-44,63-64H,5-8,29-30,35-38H2,1-4H3/b57-33+,58-34+
InChIKeyVYBSBMPBOONEAE-ZPXPFAEMSA-N
XLogP10.73
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.27
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol (CID 21058897) is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol is CCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSCCSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N=C2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol?
The InChIKey is VYBSBMPBOONEAE-ZPXPFAEMSA-N. The full InChI is InChI=1S/C56H60N6O4S2/c1-5-61(6-2)41-27-25-39(33-57-59-55-49-21-13-9-17-45(49)46-18-10-14-22-50(46)55)53(31-41)65-35-43(63)37-67-29-30-68-38-44(64)36-66-54-32-42(62(7-3)8-4)28-26-40(54)34-58-60-56-51-23-15-11-19-47(51)48-20-12-16-24-52(48)56/h9-28,31-34,43-44,63-64H,5-8,29-30,35-38H2,1-4H3/b57-33+,58-34+.
What are the key properties of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol?
1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol has a molecular weight of 945.27 g/mol, XLogP of 10.73, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[2-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylethylsulfanyl]propan-2-ol is sourced from PubChem (CID 21058897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).