1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol

C66H64N6O4S3 — CID 21058902

IUPAC1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C4c5ccccc5-c5ccccc54)cc3)cc2)c1
InChIInChI=1S/C66H64N6O4S3/c1-5-71(6-2)47-27-25-45(39-67-69-65-59-21-13-9-17-55(59)56-18-10-14-22-60(56)65)63(37-47)75-41-49(73)43-77-51-29-33-53(34-30-51)79-54-35-31-52(32-36-54)78-44-50(74)42-76-64-38-48(72(7-3)8-4)28-26-46(64)40-68-70-66-61-23-15-11-19-57(61)58-20-12-16-24-62(58)66/h9-40,49-50,73-74H,5-8,41-44H2,1-4H3/b67-39+,68-40+
InChIKeyOFKINEVWCAUTIB-ZZMAKHTASA-N
MW1101.48 g/mol
LogP14.30
Rot. Bonds24

About 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol

1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol (PubChem CID 21058902) has the molecular formula C66H64N6O4S3 and a molecular weight of 1101.48 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
PubChem CID21058902
Molecular FormulaC66H64N6O4S3
Molecular Weight1101.48 g/mol
Exact Mass1100.42
IUPAC Name1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C4c5ccccc5-c5ccccc54)cc3)cc2)c1
InChIInChI=1S/C66H64N6O4S3/c1-5-71(6-2)47-27-25-45(39-67-69-65-59-21-13-9-17-55(59)56-18-10-14-22-60(56)65)63(37-47)75-41-49(73)43-77-51-29-33-53(34-30-51)79-54-35-31-52(32-36-54)78-44-50(74)42-76-64-38-48(72(7-3)8-4)28-26-46(64)40-68-70-66-61-23-15-11-19-57(61)58-20-12-16-24-62(58)66/h9-40,49-50,73-74H,5-8,41-44H2,1-4H3/b67-39+,68-40+
InChIKeyOFKINEVWCAUTIB-ZZMAKHTASA-N
XLogP14.30
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.48
LogP ≤ 514.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]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-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol (CID 21058902) is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol is CCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C4c5ccccc5-c5ccccc54)cc3)cc2)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The InChIKey is OFKINEVWCAUTIB-ZZMAKHTASA-N. The full InChI is InChI=1S/C66H64N6O4S3/c1-5-71(6-2)47-27-25-45(39-67-69-65-59-21-13-9-17-55(59)56-18-10-14-22-60(56)65)63(37-47)75-41-49(73)43-77-51-29-33-53(34-30-51)79-54-35-31-52(32-36-54)78-44-50(74)42-76-64-38-48(72(7-3)8-4)28-26-46(64)40-68-70-66-61-23-15-11-19-57(61)58-20-12-16-24-62(58)66/h9-40,49-50,73-74H,5-8,41-44H2,1-4H3/b67-39+,68-40+.
What are the key properties of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol has a molecular weight of 1101.48 g/mol, XLogP of 14.30, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[4-[4-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 21058902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).