CID 165096841

C170H188BBrCl2F5N15NaO14P2Pd — CID 165096841

IUPAC—
SMILESC1CCOC1.C=C(OCC)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CCOC(C)=O.CO.Cl[Pd]Cl.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3O3.C27H30FN3O3.C25H27BrFN3O2.C22H24FN3O.C22H22FN3O.2C18H15P.C4H8O2.C4H8O.CH4O.B.2ClH.Na.Pd.H/c1-6-35-19(2)25-17-22(11-14-31-25)24-18-26(32-27(24)21-7-9-23(30)10-8-21)20-12-15-33(16-13-20)28(34)36-29(3,4)5;1-17(32)23-15-20(9-12-29-23)22-16-24(30-25(22)19-5-7-21(28)8-6-19)18-10-13-31(14-11-18)26(33)34-27(2,3)4;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;2*1-14(27)20-12-17(8-11-25-20)19-13-21(15-6-9-24-10-7-15)26-22(19)16-2-4-18(23)5-3-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;/h7-11,14,17-18,20,32H,2,6,12-13,15-16H2,1,3-5H3;5-9,12,15-16,18,30H,10-11,13-14H2,1-4H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-5,8,11-15,24,26-27H,6-7,9-10H2,1H3;2-5,8,11-13,15,24,26H,6-7,9-10H2,1H3;2*1-15H;3H2,1-2H3;1-4H2;2H,1H3;;2*1H;;;/q;;;;;;;;;;;;;+1;+2;-1/p-2
InChIKeyALIDPSHSKKUZHR-UHFFFAOYSA-L
MW3113.43 g/mol
LogP34.90
Rot. Bonds28

About CID 165096841

CID 165096841 (PubChem CID 165096841) has the molecular formula C170H188BBrCl2F5N15NaO14P2Pd and a molecular weight of 3113.43 g/mol.

Molecular Properties

Compound NameCID 165096841
PubChem CID165096841
Molecular FormulaC170H188BBrCl2F5N15NaO14P2Pd
Molecular Weight3113.43 g/mol
Exact Mass3109.14
IUPAC Name—
SMILESC1CCOC1.C=C(OCC)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CCOC(C)=O.CO.Cl[Pd]Cl.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3O3.C27H30FN3O3.C25H27BrFN3O2.C22H24FN3O.C22H22FN3O.2C18H15P.C4H8O2.C4H8O.CH4O.B.2ClH.Na.Pd.H/c1-6-35-19(2)25-17-22(11-14-31-25)24-18-26(32-27(24)21-7-9-23(30)10-8-21)20-12-15-33(16-13-20)28(34)36-29(3,4)5;1-17(32)23-15-20(9-12-29-23)22-16-24(30-25(22)19-5-7-21(28)8-6-19)18-10-13-31(14-11-18)26(33)34-27(2,3)4;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;2*1-14(27)20-12-17(8-11-25-20)19-13-21(15-6-9-24-10-7-15)26-22(19)16-2-4-18(23)5-3-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;/h7-11,14,17-18,20,32H,2,6,12-13,15-16H2,1,3-5H3;5-9,12,15-16,18,30H,10-11,13-14H2,1-4H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-5,8,11-15,24,26-27H,6-7,9-10H2,1H3;2-5,8,11-13,15,24,26H,6-7,9-10H2,1H3;2*1-15H;3H2,1-2H3;1-4H2;2H,1H3;;2*1H;;;/q;;;;;;;;;;;;;+1;+2;-1/p-2
InChIKeyALIDPSHSKKUZHR-UHFFFAOYSA-L
XLogP34.90
TPSA375.44 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003113.43
LogP ≤ 534.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165096841?
The IUPAC name of CID 165096841 (CID 165096841) is not available.
What is the SMILES notation for CID 165096841?
The canonical SMILES for CID 165096841 is C1CCOC1.C=C(OCC)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(=O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(O)c1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.CCOC(C)=O.CO.Cl[Pd]Cl.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 165096841?
The InChIKey is ALIDPSHSKKUZHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H34FN3O3.C27H30FN3O3.C25H27BrFN3O2.C22H24FN3O.C22H22FN3O.2C18H15P.C4H8O2.C4H8O.CH4O.B.2ClH.Na.Pd.H/c1-6-35-19(2)25-17-22(11-14-31-25)24-18-26(32-27(24)21-7-9-23(30)10-8-21)20-12-15-33(16-13-20)28(34)36-29(3,4)5;1-17(32)23-15-20(9-12-29-23)22-16-24(30-25(22)19-5-7-21(28)8-6-19)18-10-13-31(14-11-18)26(33)34-27(2,3)4;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;2*1-14(27)20-12-17(8-11-25-20)19-13-21(15-6-9-24-10-7-15)26-22(19)16-2-4-18(23)5-3-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;/h7-11,14,17-18,20,32H,2,6,12-13,15-16H2,1,3-5H3;5-9,12,15-16,18,30H,10-11,13-14H2,1-4H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-5,8,11-15,24,26-27H,6-7,9-10H2,1H3;2-5,8,11-13,15,24,26H,6-7,9-10H2,1H3;2*1-15H;3H2,1-2H3;1-4H2;2H,1H3;;2*1H;;;/q;;;;;;;;;;;;;+1;+2;-1/p-2.
What are the key properties of CID 165096841?
CID 165096841 has a molecular weight of 3113.43 g/mol, XLogP of 34.90, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165096841 is sourced from PubChem (CID 165096841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).