CID 169008156

C64H59BN3O6PS — CID 169008156

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]1C/C=C/CCCCNC(=S)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C64H59BN3O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34-39-61(76)67-48-35-29-26-27-33-38-59-62(74-75(72-50-49-66-6)68(52(2)3)53(4)5)60(73-63(59)65)51-71-64(54-36-31-30-32-37-54,55-40-44-57(69-7)45-41-55)56-42-46-58(70-8)47-43-56/h27,30-33,36-37,40-47,52-53,59-60,62-63H,26,29,35,38,48-51H2,1-5,7-8H3,(H,67,76)/b33-27+/t59-,60+,62?,63+,75?/m0/s1
InChIKeyUZQGLRRXLQQTSR-QXEGBUBNSA-N
MW1040.04 g/mol
LogP9.28
Rot. Bonds23

About CID 169008156

CID 169008156 (PubChem CID 169008156) has the molecular formula C64H59BN3O6PS and a molecular weight of 1040.04 g/mol.

Molecular Properties

Compound NameCID 169008156
PubChem CID169008156
Molecular FormulaC64H59BN3O6PS
Molecular Weight1040.04 g/mol
Exact Mass1039.40
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]1C/C=C/CCCCNC(=S)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C64H59BN3O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34-39-61(76)67-48-35-29-26-27-33-38-59-62(74-75(72-50-49-66-6)68(52(2)3)53(4)5)60(73-63(59)65)51-71-64(54-36-31-30-32-37-54,55-40-44-57(69-7)45-41-55)56-42-46-58(70-8)47-43-56/h27,30-33,36-37,40-47,52-53,59-60,62-63H,26,29,35,38,48-51H2,1-5,7-8H3,(H,67,76)/b33-27+/t59-,60+,62?,63+,75?/m0/s1
InChIKeyUZQGLRRXLQQTSR-QXEGBUBNSA-N
XLogP9.28
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.04
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 169008090
CID 169008090
CID 169008170
CID 169008170
N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 169008161
N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
CID 168847436
N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
CID 169008172
1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea
CID 168847596
N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
CID 165002158
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
CID 165073699
(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
CID 169069426
N-[3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl]-2,2,2-trifluoroacetamide
CID 169008134
3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574

Frequently Asked Questions

What is the IUPAC name of CID 169008156?
The IUPAC name of CID 169008156 (CID 169008156) is not available.
What is the SMILES notation for CID 169008156?
The canonical SMILES for CID 169008156 is [B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]1C/C=C/CCCCNC(=S)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.
What is the InChIKey of CID 169008156?
The InChIKey is UZQGLRRXLQQTSR-QXEGBUBNSA-N. The full InChI is InChI=1S/C64H59BN3O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34-39-61(76)67-48-35-29-26-27-33-38-59-62(74-75(72-50-49-66-6)68(52(2)3)53(4)5)60(73-63(59)65)51-71-64(54-36-31-30-32-37-54,55-40-44-57(69-7)45-41-55)56-42-46-58(70-8)47-43-56/h27,30-33,36-37,40-47,52-53,59-60,62-63H,26,29,35,38,48-51H2,1-5,7-8H3,(H,67,76)/b33-27+/t59-,60+,62?,63+,75?/m0/s1.
What are the key properties of CID 169008156?
CID 169008156 has a molecular weight of 1040.04 g/mol, XLogP of 9.28, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169008156 is sourced from PubChem (CID 169008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).