N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine

C62H101N14O3P3S3 — CID 172944881

IUPACN-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine
SMILESCC#Cc1ccc(N(CC)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(CCCN(CC)CC)NCCN(CC)CC)cc3)Oc3ccc(/C=N/N(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C62H101N14O3P3S3/c1-14-25-55-26-34-59(35-27-55)76(23-10)49-50-77-60-36-28-56(29-37-60)54-65-71(13)82(85,78-61-38-30-57(31-39-61)52-63-69(11)80(83,51-24-45-72(15-2)16-3)66-42-46-73(17-4)18-5)79-62-40-32-58(33-41-62)53-64-70(12)81(84,67-43-47-74(19-6)20-7)68-44-48-75(21-8)22-9/h26-41,52-54H,15-24,42-51H2,1-13H3,(H,66,83)(H2,67,68,84)/b63-52+,64-53+,65-54+
InChIKeyQVEGVMNIDSOPOY-SMNTXRNTSA-N
MW1279.71 g/mol
LogP11.20
Rot. Bonds43

About N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine

N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 172944881) has the molecular formula C62H101N14O3P3S3 and a molecular weight of 1279.71 g/mol. Its IUPAC name is N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine
PubChem CID172944881
Molecular FormulaC62H101N14O3P3S3
Molecular Weight1279.71 g/mol
Exact Mass1278.66
IUPAC NameN-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine
SMILESCC#Cc1ccc(N(CC)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(CCCN(CC)CC)NCCN(CC)CC)cc3)Oc3ccc(/C=N/N(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C62H101N14O3P3S3/c1-14-25-55-26-34-59(35-27-55)76(23-10)49-50-77-60-36-28-56(29-37-60)54-65-71(13)82(85,78-61-38-30-57(31-39-61)52-63-69(11)80(83,51-24-45-72(15-2)16-3)66-42-46-73(17-4)18-5)79-62-40-32-58(33-41-62)53-64-70(12)81(84,67-43-47-74(19-6)20-7)68-44-48-75(21-8)22-9/h26-41,52-54H,15-24,42-51H2,1-13H3,(H,66,83)(H2,67,68,84)/b63-52+,64-53+,65-54+
InChIKeyQVEGVMNIDSOPOY-SMNTXRNTSA-N
XLogP11.20
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.71
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine with MolForge

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Related Compounds

N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
CID 46242446
(NZ)-N-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]hydroxylamine
CID 97356315
tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
CID 44818066
N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
CID 118283118
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 54603588
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea
CID 20845002
N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane
CID 172946769
4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
CID 101494496
N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine
CID 122184570

Frequently Asked Questions

What is the IUPAC name of N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine (CID 172944881) is N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine is CC#Cc1ccc(N(CC)CCOc2ccc(/C=N/N(C)P(=S)(Oc3ccc(/C=N/N(C)P(=S)(CCCN(CC)CC)NCCN(CC)CC)cc3)Oc3ccc(/C=N/N(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)cc3)cc2)cc1.
What is the InChIKey of N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is QVEGVMNIDSOPOY-SMNTXRNTSA-N. The full InChI is InChI=1S/C62H101N14O3P3S3/c1-14-25-55-26-34-59(35-27-55)76(23-10)49-50-77-60-36-28-56(29-37-60)54-65-71(13)82(85,78-61-38-30-57(31-39-61)52-63-69(11)80(83,51-24-45-72(15-2)16-3)66-42-46-73(17-4)18-5)79-62-40-32-58(33-41-62)53-64-70(12)81(84,67-43-47-74(19-6)20-7)68-44-48-75(21-8)22-9/h26-41,52-54H,15-24,42-51H2,1-13H3,(H,66,83)(H2,67,68,84)/b63-52+,64-53+,65-54+.
What are the key properties of N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine?
N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 1279.71 g/mol, XLogP of 11.20, 43 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(E)-[4-[[4-[(E)-[bis[2-(diethylamino)ethylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[2-(N-ethyl-4-prop-1-ynylanilino)ethoxy]phenyl]methylideneamino]-methylamino]phosphinothioyl]oxyphenyl]methylideneamino]-methylamino]-[3-(diethylamino)propyl]phosphinothioyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 172944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).