3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)

C89H132N8O7P2PdSi2 — CID 158651461

About 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane) (PubChem CID 158651461) has the molecular formula C89H132N8O7P2PdSi2 and a molecular weight of 1650.62 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane).

Molecular Properties

• Compound Name: 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)
• PubChem CID: 158651461
• Molecular Formula: C89H132N8O7P2PdSi2
• Molecular Weight: 1650.62 g/mol
• Exact Mass: 1648.83
• IUPAC Name: 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)
• SMILES: C1CCOC1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)[Si](C(C)C)(C(C)C)n1ccc(C2=C(c3cn(CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4ncccc34)C(=O)NC2=O)c1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cc[nH]c1.[Pd]
• InChI: InChI=1S/C43H54N4O3Si2.C18H16N4O3.2C12H27P.C4H8O.Pd/c1-30(2)51(31(3)4,32(5)6)47-26-23-33(28-47)38-39(42(49)45-41(38)48)37-29-46(40-36(37)22-16-24-44-40)25-17-27-50-52(43(7,8)9,34-18-12-10-13-19-34)35-20-14-11-15-21-35;23-8-2-7-22-10-13(12-3-1-5-20-16(12)22)15-14(11-4-6-19-9-11)17(24)21-18(15)25;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-4-5-3-1;/h10-16,18-24,26,28-32H,17,25,27H2,1-9H3,(H,45,48,49);1,3-6,9-10,19,23H,2,7-8H2,(H,21,24,25);2*1-9H3;1-4H2
• InChIKey: IBPMGMFMZISACU-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 187.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.62
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)?

The IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane) (CID 158651461) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane).

What is the SMILES notation for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)?

The canonical SMILES for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane) is C1CCOC1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)[Si](C(C)C)(C(C)C)n1ccc(C2=C(c3cn(CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4ncccc34)C(=O)NC2=O)c1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cc[nH]c1.[Pd].

What is the InChIKey of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)?

The InChIKey is IBPMGMFMZISACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O3Si2.C18H16N4O3.2C12H27P.C4H8O.Pd/c1-30(2)51(31(3)4,32(5)6)47-26-23-33(28-47)38-39(42(49)45-41(38)48)37-29-46(40-36(37)22-16-24-44-40)25-17-27-50-52(43(7,8)9,34-18-12-10-13-19-34)35-20-14-11-15-21-35;23-8-2-7-22-10-13(12-3-1-5-20-16(12)22)15-14(11-4-6-19-9-11)17(24)21-18(15)25;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-4-5-3-1;/h10-16,18-24,26,28-32H,17,25,27H2,1-9H3,(H,45,48,49);1,3-6,9-10,19,23H,2,7-8H2,(H,21,24,25);2*1-9H3;1-4H2;.

What are the key properties of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane)?

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane) has a molecular weight of 1650.62 g/mol, XLogP of 20.23, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione;oxolane;palladium;bis(tritert-butylphosphane) is sourced from PubChem (CID 158651461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).