1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C72H92N12O4S3 — CID 21058895

IUPAC1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3cc(N(CC)CC)ccc3-c3ccc(N(CC)CC)cc32)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4cc(N(CC)CC)ccc4-c4ccc(N(CC)CC)cc43)s2)c1
InChIInChI=1S/C72H92N12O4S3/c1-13-79(14-2)51-29-33-59-60-34-30-52(80(15-3)16-4)38-64(60)69(63(59)37-51)75-73-43-49-25-27-55(83(21-9)22-10)41-67(49)87-45-57(85)47-89-71-77-78-72(91-71)90-48-58(86)46-88-68-42-56(84(23-11)24-12)28-26-50(68)44-74-76-70-65-39-53(81(17-5)18-6)31-35-61(65)62-36-32-54(40-66(62)70)82(19-7)20-8/h25-44,57-58,85-86H,13-24,45-48H2,1-12H3/b73-43+,74-44+
InChIKeyGAGHDUBDWHWETJ-BAVMLWJSSA-N
MW1285.81 g/mol
LogP14.38
Rot. Bonds34

About 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 21058895) has the molecular formula C72H92N12O4S3 and a molecular weight of 1285.81 g/mol. Its IUPAC name is 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID21058895
Molecular FormulaC72H92N12O4S3
Molecular Weight1285.81 g/mol
Exact Mass1284.65
IUPAC Name1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N=C2c3cc(N(CC)CC)ccc3-c3ccc(N(CC)CC)cc32)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4cc(N(CC)CC)ccc4-c4ccc(N(CC)CC)cc43)s2)c1
InChIInChI=1S/C72H92N12O4S3/c1-13-79(14-2)51-29-33-59-60-34-30-52(80(15-3)16-4)38-64(60)69(63(59)37-51)75-73-43-49-25-27-55(83(21-9)22-10)41-67(49)87-45-57(85)47-89-71-77-78-72(91-71)90-48-58(86)46-88-68-42-56(84(23-11)24-12)28-26-50(68)44-74-76-70-65-39-53(81(17-5)18-6)31-35-61(65)62-36-32-54(40-66(62)70)82(19-7)20-8/h25-44,57-58,85-86H,13-24,45-48H2,1-12H3/b73-43+,74-44+
InChIKeyGAGHDUBDWHWETJ-BAVMLWJSSA-N
XLogP14.38
TPSA153.58 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.81
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 21058895) is 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is CCN(CC)c1ccc(/C=N/N=C2c3cc(N(CC)CC)ccc3-c3ccc(N(CC)CC)cc32)c(OCC(O)CSc2nnc(SCC(O)COc3cc(N(CC)CC)ccc3/C=N/N=C3c4cc(N(CC)CC)ccc4-c4ccc(N(CC)CC)cc43)s2)c1.
What is the InChIKey of 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is GAGHDUBDWHWETJ-BAVMLWJSSA-N. The full InChI is InChI=1S/C72H92N12O4S3/c1-13-79(14-2)51-29-33-59-60-34-30-52(80(15-3)16-4)38-64(60)69(63(59)37-51)75-73-43-49-25-27-55(83(21-9)22-10)41-67(49)87-45-57(85)47-89-71-77-78-72(91-71)90-48-58(86)46-88-68-42-56(84(23-11)24-12)28-26-50(68)44-74-76-70-65-39-53(81(17-5)18-6)31-35-61(65)62-36-32-54(40-66(62)70)82(19-7)20-8/h25-44,57-58,85-86H,13-24,45-48H2,1-12H3/b73-43+,74-44+.
What are the key properties of 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 1285.81 g/mol, XLogP of 14.38, 34 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[[5-[3-[2-[(E)-[[2,7-bis(diethylamino)fluoren-9-ylidene]hydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 21058895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).