[2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile

C166H273N6O33P3 — CID 164981760

About [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile

[2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile (PubChem CID 164981760) has the molecular formula C166H273N6O33P3 and a molecular weight of 2973.94 g/mol. Its IUPAC name is [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 164981760
• Molecular Formula: C166H273N6O33P3
• Molecular Weight: 2973.94 g/mol
• Exact Mass: 2971.91
• IUPAC Name: [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile
• SMILES: CCC1OC(OCC2OC(OCC3OC(OCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(C)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C.CCCCCOCC1OC(OCC2OC(OCC3OC(OCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(OC(=O)c4ccccc4)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C.[C-]#[N+]CCOP(OCCCCOCC1OC(OCC2OC(OCC3OC(OCCCCCOC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(OC(=O)c4ccccc4)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C)N(C(C)C)C(C)C
• InChI: InChI=1S/C72H105N2O14P.C52H89N2O11P.C42H79N2O8P/c1-48(2)74(49(3)4)89(84-44-39-73-13)83-43-26-25-40-78-45-64-52(7)50(5)56(11)69(85-64)80-46-65-53(8)51(6)57(12)70(86-65)81-47-66-54(9)55(10)67(88-68(75)58-27-19-16-20-28-58)71(87-66)79-41-23-18-24-42-82-72(59-29-21-17-22-30-59,60-31-35-62(76-14)36-32-60)61-33-37-63(77-15)38-34-61;1-14-15-20-27-56-31-45-38(8)36(6)42(12)50(62-45)58-32-46-39(9)37(7)43(13)51(63-46)59-33-47-40(10)41(11)48(65-49(55)44-24-18-16-19-25-44)52(64-47)57-28-21-17-22-29-60-66(61-30-23-26-53)54(34(2)3)35(4)5;1-15-37-31(9)28(6)35(13)41(50-37)46-25-39-33(11)30(8)36(14)42(52-39)47-24-38-32(10)29(7)34(12)40(51-38)45-21-17-16-18-22-48-53(49-23-19-20-43)44(26(2)3)27(4)5/h16-17,19-22,27-38,48-57,64-67,69-71H,18,23-26,39-47H2,1-12,14-15H3;16,18-19,24-25,34-43,45-48,50-52H,14-15,17,20-23,27-33H2,1-13H3;26-42H,15-19,21-25H2,1-14H3
• InChIKey: FPBBPCPDBJIXFV-UHFFFAOYSA-N
• XLogP: 35.82
• TPSA: 381.93 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 84
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2973.94
LogP ≤ 5	35.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile (CID 164981760) is [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile is CCC1OC(OCC2OC(OCC3OC(OCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(C)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C.CCCCCOCC1OC(OCC2OC(OCC3OC(OCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(OC(=O)c4ccccc4)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C.[C-]#[N+]CCOP(OCCCCOCC1OC(OCC2OC(OCC3OC(OCCCCCOC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(OC(=O)c4ccccc4)C(C)C3C)C(C)C(C)C2C)C(C)C(C)C1C)N(C(C)C)C(C)C.

What is the InChIKey of [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile?

The InChIKey is FPBBPCPDBJIXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H105N2O14P.C52H89N2O11P.C42H79N2O8P/c1-48(2)74(49(3)4)89(84-44-39-73-13)83-43-26-25-40-78-45-64-52(7)50(5)56(11)69(85-64)80-46-65-53(8)51(6)57(12)70(86-65)81-47-66-54(9)55(10)67(88-68(75)58-27-19-16-20-28-58)71(87-66)79-41-23-18-24-42-82-72(59-29-21-17-22-30-59,60-31-35-62(76-14)36-32-60)61-33-37-63(77-15)38-34-61;1-14-15-20-27-56-31-45-38(8)36(6)42(12)50(62-45)58-32-46-39(9)37(7)43(13)51(63-46)59-33-47-40(10)41(11)48(65-49(55)44-24-18-16-19-25-44)52(64-47)57-28-21-17-22-29-60-66(61-30-23-26-53)54(34(2)3)35(4)5;1-15-37-31(9)28(6)35(13)41(50-37)46-25-39-33(11)30(8)36(14)42(52-39)47-24-38-32(10)29(7)34(12)40(51-38)45-21-17-16-18-22-48-53(49-23-19-20-43)44(26(2)3)27(4)5/h16-17,19-22,27-38,48-57,64-67,69-71H,18,23-26,39-47H2,1-12,14-15H3;16,18-19,24-25,34-43,45-48,50-52H,14-15,17,20-23,27-33H2,1-13H3;26-42H,15-19,21-25H2,1-14H3.

What are the key properties of [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile?

[2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile has a molecular weight of 2973.94 g/mol, XLogP of 35.82, 84 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 164981760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).