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

C119H139N12O15P3S2 — CID 159316936

About 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

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 (PubChem CID 159316936) has the molecular formula C119H139N12O15P3S2 and a molecular weight of 2134.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159316936
• Molecular Formula: C119H139N12O15P3S2
• Molecular Weight: 2134.55 g/mol
• Exact Mass: 2132.91
• IUPAC Name: 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
• SMILES: CCC(COCc1ccc2ccc3cccc4ccc1c2c34)OP(OCCC#N)N(C(C)C)C(C)C.COc1ccc(C(OCC(CCn2cnc3c(sc4nc(C)cc(C)c43)c2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H52N5O6PS.C44H50N5O6PS.C30H37N2O3P/c1-30(2)50(31(3)4)57(55-26-12-24-46)56-39(23-25-49-29-47-41-40-32(5)27-33(6)48-43(40)58-42(41)44(49)51)28-54-45(34-13-10-9-11-14-34,35-15-19-37(52-7)20-16-35)36-17-21-38(53-8)22-18-36;1-29(2)49(30(3)4)56(54-24-12-23-45)55-38(26-48-28-46-40-39-31(5)25-32(6)47-42(39)57-41(40)43(48)50)27-53-44(33-13-10-9-11-14-33,34-15-19-36(51-7)20-16-34)35-17-21-37(52-8)22-18-35;1-6-27(35-36(34-18-8-17-31)32(21(2)3)22(4)5)20-33-19-26-14-13-25-12-11-23-9-7-10-24-15-16-28(26)30(25)29(23)24/h9-11,13-22,27,29-31,39H,12,23,25-26,28H2,1-8H3;9-11,13-22,25,28-30,38H,12,24,26-27H2,1-8H3;7,9-16,21-22,27H,6,8,18-20H2,1-5H3
• InChIKey: LDGIOHCHNBDYCO-UHFFFAOYSA-N
• XLogP: 27.18
• TPSA: 296.64 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.55
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(COCc1ccc2ccc3cccc4ccc1c2c34)OP(OCCC#N)N(C(C)C)C(C)C.COc1ccc(C(OCC(CCn2cnc3c(sc4nc(C)cc(C)c43)c2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is LDGIOHCHNBDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N5O6PS.C44H50N5O6PS.C30H37N2O3P/c1-30(2)50(31(3)4)57(55-26-12-24-46)56-39(23-25-49-29-47-41-40-32(5)27-33(6)48-43(40)58-42(41)44(49)51)28-54-45(34-13-10-9-11-14-34,35-15-19-37(52-7)20-16-35)36-17-21-38(53-8)22-18-36;1-29(2)49(30(3)4)56(54-24-12-23-45)55-38(26-48-28-46-40-39-31(5)25-32(6)47-42(39)57-41(40)43(48)50)27-53-44(33-13-10-9-11-14-33,34-15-19-36(51-7)20-16-34)35-17-21-37(52-8)22-18-35;1-6-27(35-36(34-18-8-17-31)32(21(2)3)22(4)5)20-33-19-26-14-13-25-12-11-23-9-7-10-24-15-16-28(26)30(25)29(23)24/h9-11,13-22,27,29-31,39H,12,23,25-26,28H2,1-8H3;9-11,13-22,25,28-30,38H,12,24,26-27H2,1-8H3;7,9-16,21-22,27H,6,8,18-20H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 2134.55 g/mol, XLogP of 27.18, 50 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159316936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).