CID 167642283

C189H216B3Br2ClN7Na2O43PRuS+ — CID 167642283

IUPAC—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1cc(Br)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.CN1CCOCC1.NCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.O=[PH+]S.OB(O)C1CC1.[B].[H-].[Na+].[Na+].[OH-].[Ru]
InChIInChI=1S/C34H37NO6.C29H29NO4.C27H25NO4.C21H21NO5.C21H23NO4.C13H16O3.C12H18BNO4.C10H11BrO3.C9H5BrO3.C5H9ClO2.C5H11NO.C3H7BO2.B.2Na.HOPS.H2O.Ru.H/c1-5-38-31(36)19-28-18-25(24-9-10-24)11-12-30(28)40-21-23-16-27-13-14-39-32(27)29(17-23)26-8-6-7-22(15-26)20-35-33(37)41-34(2,3)4;1-2-32-28(31)16-25-15-22(21-6-7-21)8-9-27(25)34-18-20-13-24-10-11-33-29(24)26(14-20)23-5-3-4-19(12-23)17-30;28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2-16-13(15)8-11-7-10(9-3-4-9)5-6-12(11)14;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-14-10(13)6-7-5-8(11)3-4-9(7)12;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-4(6)3-1-2-3;;;;1-2-3;;;/h6-8,11-18,24H,5,9-10,19-21H2,1-4H3,(H,35,37);3-5,8-15,21H,2,6-7,16-18,30H2,1H3;1-3,6-13,19H,4-5,14-16,28H2,(H,29,30);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);4-11,23H,12-13H2,1-3H3,(H,22,24);5-7,9,14H,2-4,8H2,1H3;4-7,16-17H,8H2,1-3H3,(H,14,15);3-5,12H,2,6H2,1H3;1-4H,(H,11,12);4H,3H2,1-2H3;2-5H2,1H3;3,5-6H,1-2H2;;;;(H,1,3);1H2;;/q;;;;;;;;;;;;;2*+1;;;;-1
InChIKeyBLPHWKHNMMDLKP-UHFFFAOYSA-N
MW3711.60 g/mol
LogP32.81
Rot. Bonds49

About CID 167642283

CID 167642283 (PubChem CID 167642283) has the molecular formula C189H216B3Br2ClN7Na2O43PRuS+ and a molecular weight of 3711.60 g/mol.

Molecular Properties

Compound NameCID 167642283
PubChem CID167642283
Molecular FormulaC189H216B3Br2ClN7Na2O43PRuS+
Molecular Weight3711.60 g/mol
Exact Mass3708.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1cc(Br)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.CN1CCOCC1.NCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.O=[PH+]S.OB(O)C1CC1.[B].[H-].[Na+].[Na+].[OH-].[Ru]
InChIInChI=1S/C34H37NO6.C29H29NO4.C27H25NO4.C21H21NO5.C21H23NO4.C13H16O3.C12H18BNO4.C10H11BrO3.C9H5BrO3.C5H9ClO2.C5H11NO.C3H7BO2.B.2Na.HOPS.H2O.Ru.H/c1-5-38-31(36)19-28-18-25(24-9-10-24)11-12-30(28)40-21-23-16-27-13-14-39-32(27)29(17-23)26-8-6-7-22(15-26)20-35-33(37)41-34(2,3)4;1-2-32-28(31)16-25-15-22(21-6-7-21)8-9-27(25)34-18-20-13-24-10-11-33-29(24)26(14-20)23-5-3-4-19(12-23)17-30;28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2-16-13(15)8-11-7-10(9-3-4-9)5-6-12(11)14;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-14-10(13)6-7-5-8(11)3-4-9(7)12;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-4(6)3-1-2-3;;;;1-2-3;;;/h6-8,11-18,24H,5,9-10,19-21H2,1-4H3,(H,35,37);3-5,8-15,21H,2,6-7,16-18,30H2,1H3;1-3,6-13,19H,4-5,14-16,28H2,(H,29,30);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);4-11,23H,12-13H2,1-3H3,(H,22,24);5-7,9,14H,2-4,8H2,1H3;4-7,16-17H,8H2,1-3H3,(H,14,15);3-5,12H,2,6H2,1H3;1-4H,(H,11,12);4H,3H2,1-2H3;2-5H2,1H3;3,5-6H,1-2H2;;;;(H,1,3);1H2;;/q;;;;;;;;;;;;;2*+1;;;;-1
InChIKeyBLPHWKHNMMDLKP-UHFFFAOYSA-N
XLogP32.81
TPSA756.44 Ų
H-Bond Donors17
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003711.60
LogP ≤ 532.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167642283?
The IUPAC name of CID 167642283 (CID 167642283) is not available.
What is the SMILES notation for CID 167642283?
The canonical SMILES for CID 167642283 is CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1cc(Br)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1O.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc(C2CC2)ccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.CN1CCOCC1.NCc1cccc(-c2cc(COc3ccc(C4CC4)cc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.O=[PH+]S.OB(O)C1CC1.[B].[H-].[Na+].[Na+].[OH-].[Ru].
What is the InChIKey of CID 167642283?
The InChIKey is BLPHWKHNMMDLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6.C29H29NO4.C27H25NO4.C21H21NO5.C21H23NO4.C13H16O3.C12H18BNO4.C10H11BrO3.C9H5BrO3.C5H9ClO2.C5H11NO.C3H7BO2.B.2Na.HOPS.H2O.Ru.H/c1-5-38-31(36)19-28-18-25(24-9-10-24)11-12-30(28)40-21-23-16-27-13-14-39-32(27)29(17-23)26-8-6-7-22(15-26)20-35-33(37)41-34(2,3)4;1-2-32-28(31)16-25-15-22(21-6-7-21)8-9-27(25)34-18-20-13-24-10-11-33-29(24)26(14-20)23-5-3-4-19(12-23)17-30;28-15-17-2-1-3-21(10-17)24-12-18(11-22-8-9-31-27(22)24)16-32-25-7-6-20(19-4-5-19)13-23(25)14-26(29)30;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2-16-13(15)8-11-7-10(9-3-4-9)5-6-12(11)14;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-14-10(13)6-7-5-8(11)3-4-9(7)12;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-4(6)3-1-2-3;;;;1-2-3;;;/h6-8,11-18,24H,5,9-10,19-21H2,1-4H3,(H,35,37);3-5,8-15,21H,2,6-7,16-18,30H2,1H3;1-3,6-13,19H,4-5,14-16,28H2,(H,29,30);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);4-11,23H,12-13H2,1-3H3,(H,22,24);5-7,9,14H,2-4,8H2,1H3;4-7,16-17H,8H2,1-3H3,(H,14,15);3-5,12H,2,6H2,1H3;1-4H,(H,11,12);4H,3H2,1-2H3;2-5H2,1H3;3,5-6H,1-2H2;;;;(H,1,3);1H2;;/q;;;;;;;;;;;;;2*+1;;;;-1.
What are the key properties of CID 167642283?
CID 167642283 has a molecular weight of 3711.60 g/mol, XLogP of 32.81, 49 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167642283 is sourced from PubChem (CID 167642283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).