CID 159111159

C102H127BBrIN13O11PPd- — CID 159111159

IUPAC—
SMILESBrc1cccnc1.C=Cc1ccc2n1CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCn2c(/C=C/c3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(C=O)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(CCc3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2cccc2C1.IC=P(c1ccccc1)(c1ccccc1)c1ccccc1.[B].[CH3-].[Pd]
InChIInChI=1S/C19H16IP.C19H25N3O2.C19H23N3O2.C14H20N2O2.C13H18N2O3.C12H18N2O2.C5H4BrN.CH3.B.Pd/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-19(2,3)24-18(23)21-11-12-22-16(8-9-17(22)14-21)7-6-15-5-4-10-20-13-15;1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5;;;/h1-16H;4-5,8-10,13H,6-7,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;5-7H,1,8-10H2,2-4H3;4-5,9H,6-8H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H;1H3;;/q;;;;;;;-1;;/b;;7-6+;;;;;;;
InChIKeyVUHSHUHAYLOISE-KOIUKZDWSA-N
MW2066.23 g/mol
LogP20.48
Rot. Bonds10

About CID 159111159

CID 159111159 (PubChem CID 159111159) has the molecular formula C102H127BBrIN13O11PPd- and a molecular weight of 2066.23 g/mol.

Molecular Properties

Compound NameCID 159111159
PubChem CID159111159
Molecular FormulaC102H127BBrIN13O11PPd-
Molecular Weight2066.23 g/mol
Exact Mass2063.69
IUPAC Name—
SMILESBrc1cccnc1.C=Cc1ccc2n1CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCn2c(/C=C/c3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(C=O)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(CCc3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2cccc2C1.IC=P(c1ccccc1)(c1ccccc1)c1ccccc1.[B].[CH3-].[Pd]
InChIInChI=1S/C19H16IP.C19H25N3O2.C19H23N3O2.C14H20N2O2.C13H18N2O3.C12H18N2O2.C5H4BrN.CH3.B.Pd/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-19(2,3)24-18(23)21-11-12-22-16(8-9-17(22)14-21)7-6-15-5-4-10-20-13-15;1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5;;;/h1-16H;4-5,8-10,13H,6-7,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;5-7H,1,8-10H2,2-4H3;4-5,9H,6-8H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H;1H3;;/q;;;;;;;-1;;/b;;7-6+;;;;;;;
InChIKeyVUHSHUHAYLOISE-KOIUKZDWSA-N
XLogP20.48
TPSA228.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.23
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159111159?
The IUPAC name of CID 159111159 (CID 159111159) is not available.
What is the SMILES notation for CID 159111159?
The canonical SMILES for CID 159111159 is Brc1cccnc1.C=Cc1ccc2n1CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCn2c(/C=C/c3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(C=O)ccc2C1.CC(C)(C)OC(=O)N1CCn2c(CCc3cccnc3)ccc2C1.CC(C)(C)OC(=O)N1CCn2cccc2C1.IC=P(c1ccccc1)(c1ccccc1)c1ccccc1.[B].[CH3-].[Pd].
What is the InChIKey of CID 159111159?
The InChIKey is VUHSHUHAYLOISE-KOIUKZDWSA-N. The full InChI is InChI=1S/C19H16IP.C19H25N3O2.C19H23N3O2.C14H20N2O2.C13H18N2O3.C12H18N2O2.C5H4BrN.CH3.B.Pd/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-19(2,3)24-18(23)21-11-12-22-16(8-9-17(22)14-21)7-6-15-5-4-10-20-13-15;1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5;;;/h1-16H;4-5,8-10,13H,6-7,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;5-7H,1,8-10H2,2-4H3;4-5,9H,6-8H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H;1H3;;/q;;;;;;;-1;;/b;;7-6+;;;;;;;.
What are the key properties of CID 159111159?
CID 159111159 has a molecular weight of 2066.23 g/mol, XLogP of 20.48, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159111159 is sourced from PubChem (CID 159111159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).