3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C62H59N2O6P — CID 25137269

IUPAC3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H](COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)c3ccccc23)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H59N2O6P/c1-43(2)64(44(3)4)71(69-39-13-38-63)70-56(42-68-62(51-16-8-7-9-17-51,52-29-33-54(65-5)34-30-52)53-31-35-55(66-6)36-32-53)41-67-40-50-27-23-45(57-18-10-11-19-58(50)57)20-21-46-22-24-49-26-25-47-14-12-15-48-28-37-59(46)61(49)60(47)48/h7-12,14-19,22-37,43-44,56H,13,39-42H2,1-6H3/t56-,71?/m0/s1
InChIKeyWCQCKXNGBNHHKO-GYFWXIRUSA-N
MW959.14 g/mol
LogP14.34
Rot. Bonds20

About 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 25137269) has the molecular formula C62H59N2O6P and a molecular weight of 959.14 g/mol. Its IUPAC name is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID25137269
Molecular FormulaC62H59N2O6P
Molecular Weight959.14 g/mol
Exact Mass958.41
IUPAC Name3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@H](COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)c3ccccc23)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H59N2O6P/c1-43(2)64(44(3)4)71(69-39-13-38-63)70-56(42-68-62(51-16-8-7-9-17-51,52-29-33-54(65-5)34-30-52)53-31-35-55(66-6)36-32-53)41-67-40-50-27-23-45(57-18-10-11-19-58(50)57)20-21-46-22-24-49-26-25-47-14-12-15-48-28-37-59(46)61(49)60(47)48/h7-12,14-19,22-37,43-44,56H,13,39-42H2,1-6H3/t56-,71?/m0/s1
InChIKeyWCQCKXNGBNHHKO-GYFWXIRUSA-N
XLogP14.34
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.14
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-4-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[1-(pyren-1-ylmethoxy)butan-2-yloxy]phosphanyl]oxypropanenitrile
CID 159316936
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170721843
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-indolo[3,2-b]quinoxalin-6-ylpropan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101424268
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-pyren-1-yl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11125754
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
2-(1H-indol-3-yl)ethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
CID 25213830
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide
CID 57344673
N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 101234290
3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67087915
3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 172625442

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 25137269) is 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H](COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)c3ccccc23)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is WCQCKXNGBNHHKO-GYFWXIRUSA-N. The full InChI is InChI=1S/C62H59N2O6P/c1-43(2)64(44(3)4)71(69-39-13-38-63)70-56(42-68-62(51-16-8-7-9-17-51,52-29-33-54(65-5)34-30-52)53-31-35-55(66-6)36-32-53)41-67-40-50-27-23-45(57-18-10-11-19-58(50)57)20-21-46-22-24-49-26-25-47-14-12-15-48-28-37-59(46)61(49)60(47)48/h7-12,14-19,22-37,43-44,56H,13,39-42H2,1-6H3/t56-,71?/m0/s1.
What are the key properties of 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 959.14 g/mol, XLogP of 14.34, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 25137269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).