1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C56H56N8O4S3 — CID 21058903

About 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 21058903) has the molecular formula C56H56N8O4S3 and a molecular weight of 1001.32 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
• PubChem CID: 21058903
• Molecular Formula: C56H56N8O4S3
• Molecular Weight: 1001.32 g/mol
• Exact Mass: 1000.36
• IUPAC Name: 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
• SMILES: CCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4ccccc4-c4ccccc43)s2)c1
• InChI: InChI=1S/C56H56N8O4S3/c1-5-63(6-2)39-27-25-37(31-57-59-53-47-21-13-9-17-43(47)44-18-10-14-22-48(44)53)51(29-39)67-33-41(65)35-69-55-61-62-56(71-55)70-36-42(66)34-68-52-30-40(64(7-3)8-4)28-26-38(52)32-58-60-54-49-23-15-11-19-45(49)46-20-12-16-24-50(46)54/h9-32,41-42,65-66H,5-8,33-36H2,1-4H3/b57-31+,58-32+
• InChIKey: LOLOQHQOYINGNZ-CPTMFQQVSA-N
• XLogP: 11.00
• TPSA: 140.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.32
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?

The IUPAC name of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 21058903) is 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?

The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is CCN(CC)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4ccccc4-c4ccccc43)s2)c1.

What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?

The InChIKey is LOLOQHQOYINGNZ-CPTMFQQVSA-N. The full InChI is InChI=1S/C56H56N8O4S3/c1-5-63(6-2)39-27-25-37(31-57-59-53-47-21-13-9-17-43(47)44-18-10-14-22-48(44)53)51(29-39)67-33-41(65)35-69-55-61-62-56(71-55)70-36-42(66)34-68-52-30-40(64(7-3)8-4)28-26-38(52)32-58-60-54-49-23-15-11-19-45(49)46-20-12-16-24-50(46)54/h9-32,41-42,65-66H,5-8,33-36H2,1-4H3/b57-31+,58-32+.

What are the key properties of 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?

1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 1001.32 g/mol, XLogP of 11.00, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-3-[[5-[3-[5-(diethylamino)-2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 21058903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).