4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)

C78H111BrClN9O3P2PdZn — CID 158451377

About 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)

4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane) (PubChem CID 158451377) has the molecular formula C78H111BrClN9O3P2PdZn and a molecular weight of 1571.92 g/mol. Its IUPAC name is 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane).

Molecular Properties

• Compound Name: 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)
• PubChem CID: 158451377
• Molecular Formula: C78H111BrClN9O3P2PdZn
• Molecular Weight: 1571.92 g/mol
• Exact Mass: 1567.55
• IUPAC Name: 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)
• SMILES: Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.Cc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cl[Zn+].[CH3-].[Pd]
• InChI: InChI=1S/2C18H19N3O.C17H16BrN3O.2C12H27P.CH3.ClH.Pd.Zn/c2*1-13-2-3-15-12-20-18(16(15)10-13)14-4-5-19-17(11-14)21-6-8-22-9-7-21;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;2*1-10(2,3)13(11(4,5)6)12(7,8)9;;;;/h2*2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2;2*1-9H3;1H3;1H;;/q;;;;;-1;;;+2/p-1
• InChIKey: HEALWNPMTCPJLA-UHFFFAOYSA-M
• XLogP: 19.05
• TPSA: 113.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.92
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)?

The IUPAC name of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane) (CID 158451377) is 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane).

What is the SMILES notation for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)?

The canonical SMILES for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane) is Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.Cc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cl[Zn+].[CH3-].[Pd].

What is the InChIKey of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)?

The InChIKey is HEALWNPMTCPJLA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H19N3O.C17H16BrN3O.2C12H27P.CH3.ClH.Pd.Zn/c2*1-13-2-3-15-12-20-18(16(15)10-13)14-4-5-19-17(11-14)21-6-8-22-9-7-21;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;2*1-10(2,3)13(11(4,5)6)12(7,8)9;;;;/h2*2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2;2*1-9H3;1H3;1H;;/q;;;;;-1;;;+2/p-1.

What are the key properties of 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane)?

4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane) has a molecular weight of 1571.92 g/mol, XLogP of 19.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;carbanide;chlorozinc(1+);bis(4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine);palladium;bis(tritert-butylphosphane) is sourced from PubChem (CID 158451377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).