bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

C52H66BBrCl2F2N8O6P8 — CID 158875636

IUPACbis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(CO)Nc1cc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)ccn1.CC(CO)Nc1cc(Br)ccn1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.PP(P)P(P)P(P)P
InChIInChI=1S/C23H22ClFN4O2.C21H23BClFN2O3.C8H11BrN2O.H10P8/c1-14(13-30)28-20-11-15(4-7-26-20)18-9-16-5-8-29(22(16)19(25)10-18)21(31)12-17-3-2-6-27-23(17)24;1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;1-6(5-12)11-8-4-7(9)2-3-10-8;1-6(2)8(5)7(3)4/h2-4,6-7,9-11,14,30H,5,8,12-13H2,1H3,(H,26,28);5-6,8,10,12H,7,9,11H2,1-4H3;2-4,6,12H,5H2,1H3,(H,10,11);1-5H2
InChIKeyJCJYLTFQXWETPB-UHFFFAOYSA-N
MW1346.56 g/mol
LogP13.02
Rot. Bonds14

About bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 158875636) has the molecular formula C52H66BBrCl2F2N8O6P8 and a molecular weight of 1346.56 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Namebis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID158875636
Molecular FormulaC52H66BBrCl2F2N8O6P8
Molecular Weight1346.56 g/mol
Exact Mass1344.16
IUPAC Namebis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(CO)Nc1cc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)ccn1.CC(CO)Nc1cc(Br)ccn1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.PP(P)P(P)P(P)P
InChIInChI=1S/C23H22ClFN4O2.C21H23BClFN2O3.C8H11BrN2O.H10P8/c1-14(13-30)28-20-11-15(4-7-26-20)18-9-16-5-8-29(22(16)19(25)10-18)21(31)12-17-3-2-6-27-23(17)24;1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;1-6(5-12)11-8-4-7(9)2-3-10-8;1-6(2)8(5)7(3)4/h2-4,6-7,9-11,14,30H,5,8,12-13H2,1H3,(H,26,28);5-6,8,10,12H,7,9,11H2,1-4H3;2-4,6,12H,5H2,1H3,(H,10,11);1-5H2
InChIKeyJCJYLTFQXWETPB-UHFFFAOYSA-N
XLogP13.02
TPSA175.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.56
LogP ≤ 513.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (CID 158875636) is bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is CC(CO)Nc1cc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)ccn1.CC(CO)Nc1cc(Br)ccn1.CC1(C)OB(c2cc(F)c3c(c2)CCN3C(=O)Cc2cccnc2Cl)OC1(C)C.PP(P)P(P)P(P)P.
What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is JCJYLTFQXWETPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2.C21H23BClFN2O3.C8H11BrN2O.H10P8/c1-14(13-30)28-20-11-15(4-7-26-20)18-9-16-5-8-29(22(16)19(25)10-18)21(31)12-17-3-2-6-27-23(17)24;1-20(2)21(3,4)29-22(28-20)15-10-13-7-9-26(18(13)16(24)12-15)17(27)11-14-6-5-8-25-19(14)23;1-6(5-12)11-8-4-7(9)2-3-10-8;1-6(2)8(5)7(3)4/h2-4,6-7,9-11,14,30H,5,8,12-13H2,1H3,(H,26,28);5-6,8,10,12H,7,9,11H2,1-4H3;2-4,6,12H,5H2,1H3,(H,10,11);1-5H2.
What are the key properties of bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 1346.56 g/mol, XLogP of 13.02, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;2-[(4-bromo-2-pyridinyl)amino]propan-1-ol;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-(1-hydroxypropan-2-ylamino)-4-pyridinyl]-2,3-dihydroindol-1-yl]ethanone;2-(2-chloro-3-pyridinyl)-1-[7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 158875636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).