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

C60H60N6O4S2 — CID 21058899

IUPAC1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2cccc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C60H60N6O4S2/c1-5-65(6-2)43-30-28-41(35-61-63-59-53-24-13-9-20-49(53)50-21-10-14-25-54(50)59)57(32-43)69-37-45(67)39-71-47-18-17-19-48(34-47)72-40-46(68)38-70-58-33-44(66(7-3)8-4)31-29-42(58)36-62-64-60-55-26-15-11-22-51(55)52-23-12-16-27-56(52)60/h9-36,45-46,67-68H,5-8,37-40H2,1-4H3/b61-35+,62-36+
InChIKeyBKPDMWUFNYGLMZ-FICITMKSSA-N
MW993.31 g/mol
LogP12.15
Rot. Bonds22

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

1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol (PubChem CID 21058899) has the molecular formula C60H60N6O4S2 and a molecular weight of 993.31 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol
PubChem CID21058899
Molecular FormulaC60H60N6O4S2
Molecular Weight993.31 g/mol
Exact Mass992.41
IUPAC Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2cccc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C60H60N6O4S2/c1-5-65(6-2)43-30-28-41(35-61-63-59-53-24-13-9-20-49(53)50-21-10-14-25-54(50)59)57(32-43)69-37-45(67)39-71-47-18-17-19-48(34-47)72-40-46(68)38-70-58-33-44(66(7-3)8-4)31-29-42(58)36-62-64-60-55-26-15-11-22-51(55)52-23-12-16-27-56(52)60/h9-36,45-46,67-68H,5-8,37-40H2,1-4H3/b61-35+,62-36+
InChIKeyBKPDMWUFNYGLMZ-FICITMKSSA-N
XLogP12.15
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.31
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol (CID 21058899) is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol is CCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2cccc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol?
The InChIKey is BKPDMWUFNYGLMZ-FICITMKSSA-N. The full InChI is InChI=1S/C60H60N6O4S2/c1-5-65(6-2)43-30-28-41(35-61-63-59-53-24-13-9-20-49(53)50-21-10-14-25-54(50)59)57(32-43)69-37-45(67)39-71-47-18-17-19-48(34-47)72-40-46(68)38-70-58-33-44(66(7-3)8-4)31-29-42(58)36-62-64-60-55-26-15-11-22-51(55)52-23-12-16-27-56(52)60/h9-36,45-46,67-68H,5-8,37-40H2,1-4H3/b61-35+,62-36+.
What are the key properties of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol?
1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol has a molecular weight of 993.31 g/mol, XLogP of 12.15, 22 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-[3-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 21058899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).