3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane

C65H99N7O11P2 — CID 160514610

About 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane

3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane (PubChem CID 160514610) has the molecular formula C65H99N7O11P2 and a molecular weight of 1219.51 g/mol. Its IUPAC name is 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane.

Molecular Properties

• Compound Name: 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane
• PubChem CID: 160514610
• Molecular Formula: C65H99N7O11P2
• Molecular Weight: 1219.51 g/mol
• Exact Mass: 1218.70
• IUPAC Name: 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane
• SMILES: CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.[2H]CC1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)CC1.[3H]OC
• InChI: InChI=1S/C49H63N4O9P.C15H32N3OP.CH4O/c1-32(2)53(33(3)4)63(58-27-24-50-10)59-31-48(9)21-25-52(26-22-48)43(54)14-12-11-13-23-51-44(55)35-16-19-38-37(29-35)45(56)62-49(38)39-18-15-34(5)28-41(39)61-42-30-36(17-20-40(42)49)60-46(57)47(6,7)8;1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-2/h15-20,28-30,32-33H,11-14,21-27,31H2,1-9H3,(H,51,55);12-15H,9,11H2,1-8H3;2H,1H3/i9D;;2T
• InChIKey: QTMGOYVYBAGQGD-IWSZHTGHSA-N
• XLogP: 13.72
• TPSA: 197.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.51
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane?

The IUPAC name of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane (CID 160514610) is 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane.

What is the SMILES notation for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane?

The canonical SMILES for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane is CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.[2H]CC1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)CC1.[3H]OC.

What is the InChIKey of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane?

The InChIKey is QTMGOYVYBAGQGD-IWSZHTGHSA-N. The full InChI is InChI=1S/C49H63N4O9P.C15H32N3OP.CH4O/c1-32(2)53(33(3)4)63(58-27-24-50-10)59-31-48(9)21-25-52(26-22-48)43(54)14-12-11-13-23-51-44(55)35-16-19-38-37(29-35)45(56)62-49(38)39-18-15-34(5)28-41(39)61-42-30-36(17-20-40(42)49)60-46(57)47(6,7)8;1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-2/h15-20,28-30,32-33H,11-14,21-27,31H2,1-9H3,(H,51,55);12-15H,9,11H2,1-8H3;2H,1H3/i9D;;2T.

What are the key properties of 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane?

3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane has a molecular weight of 1219.51 g/mol, XLogP of 13.72, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane is sourced from PubChem (CID 160514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).