1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol

C82H104N10O4S3 — CID 21058896

IUPAC1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(C(=N/N=C/c2ccc(N(CC)CC)cc2OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C82H104N10O4S3/c1-13-87(14-2)67-35-25-61(26-36-67)81(62-27-37-68(38-28-62)88(15-3)16-4)85-83-55-65-33-43-71(91(21-9)22-10)53-79(65)95-57-73(93)59-97-75-45-49-77(50-46-75)99-78-51-47-76(48-52-78)98-60-74(94)58-96-80-54-72(92(23-11)24-12)44-34-66(80)56-84-86-82(63-29-39-69(40-30-63)89(17-5)18-6)64-31-41-70(42-32-64)90(19-7)20-8/h25-56,73-74,93-94H,13-24,57-60H2,1-12H3/b83-55+,84-56+
InChIKeyVNAHXHNQCOCWHJ-GMFSXXISSA-N
MW1390.00 g/mol
LogP17.72
Rot. Bonds40

About 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol

1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol (PubChem CID 21058896) has the molecular formula C82H104N10O4S3 and a molecular weight of 1390.00 g/mol. Its IUPAC name is 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
PubChem CID21058896
Molecular FormulaC82H104N10O4S3
Molecular Weight1390.00 g/mol
Exact Mass1388.74
IUPAC Name1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(C(=N/N=C/c2ccc(N(CC)CC)cc2OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C82H104N10O4S3/c1-13-87(14-2)67-35-25-61(26-36-67)81(62-27-37-68(38-28-62)88(15-3)16-4)85-83-55-65-33-43-71(91(21-9)22-10)53-79(65)95-57-73(93)59-97-75-45-49-77(50-46-75)99-78-51-47-76(48-52-78)98-60-74(94)58-96-80-54-72(92(23-11)24-12)44-34-66(80)56-84-86-82(63-29-39-69(40-30-63)89(17-5)18-6)64-31-41-70(42-32-64)90(19-7)20-8/h25-56,73-74,93-94H,13-24,57-60H2,1-12H3/b83-55+,84-56+
InChIKeyVNAHXHNQCOCWHJ-GMFSXXISSA-N
XLogP17.72
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.00
LogP ≤ 517.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol (CID 21058896) is 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol is CCN(CC)c1ccc(C(=N/N=C/c2ccc(N(CC)CC)cc2OCC(O)CSc2ccc(Sc3ccc(SCC(O)COc4cc(N(CC)CC)ccc4/C=N/N=C(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
The InChIKey is VNAHXHNQCOCWHJ-GMFSXXISSA-N. The full InChI is InChI=1S/C82H104N10O4S3/c1-13-87(14-2)67-35-25-61(26-36-67)81(62-27-37-68(38-28-62)88(15-3)16-4)85-83-55-65-33-43-71(91(21-9)22-10)53-79(65)95-57-73(93)59-97-75-45-49-77(50-46-75)99-78-51-47-76(48-52-78)98-60-74(94)58-96-80-54-72(92(23-11)24-12)44-34-66(80)56-84-86-82(63-29-39-69(40-30-63)89(17-5)18-6)64-31-41-70(42-32-64)90(19-7)20-8/h25-56,73-74,93-94H,13-24,57-60H2,1-12H3/b83-55+,84-56+.
What are the key properties of 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol?
1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol has a molecular weight of 1390.00 g/mol, XLogP of 17.72, 40 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-3-[4-[4-[3-[2-[(E)-[bis[4-(diethylamino)phenyl]methylidenehydrazinylidene]methyl]-5-(diethylamino)phenoxy]-2-hydroxypropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 21058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).