CID 160556317

C129H159B2Cl4I2N15NaO18 — CID 160556317

IUPAC—
SMILESC1CCOC1.CO.Cl.Clc1ncnc2[nH]cc(I)c12.N.O.O=C(OCc1ccccc1)N1CCC2(CCC(O)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(I)c4c(Cl)ncnc43)CC2)CC1.O=C1CCC2(CC1)CCN(C(=O)OCc1ccccc1)CC2.O=C1CCC2(CCNCC2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C36H35ClN4O3.C24H26ClIN4O2.C18H25NO3.C18H23NO3.C12H11BO3.C10H17NO.C6H3ClIN3.C4H8O.CH4O.B.ClH.H3N.Na.H2O.H/c37-33-32-31(27-11-13-30(14-12-27)44-29-9-5-2-6-10-29)23-41(34(32)39-25-38-33)28-15-17-36(18-16-28)19-21-40(22-20-36)35(42)43-24-26-7-3-1-4-8-26;25-21-20-19(26)14-30(22(20)28-16-27-21)18-6-8-24(9-7-18)10-12-29(13-11-24)23(31)32-15-17-4-2-1-3-5-17;2*20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;12-9-1-3-10(4-2-9)5-7-11-8-6-10;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;1-2;;;;;;/h1-14,23,25,28H,15-22,24H2;1-5,14,16,18H,6-13,15H2;1-5,16,20H,6-14H2;1-5H,6-14H2;1-9,14-15H;11H,1-8H2;1-2H,(H,9,10,11);1-4H2;2H,1H3;;1H;1H3;;1H2;/q;;;;;;;;;;;;+1;;-1
InChIKeyNEDOHSAUDMFZRS-UHFFFAOYSA-N
MW2648.01 g/mol
LogP23.96
Rot. Bonds16

About CID 160556317

CID 160556317 (PubChem CID 160556317) has the molecular formula C129H159B2Cl4I2N15NaO18 and a molecular weight of 2648.01 g/mol.

Molecular Properties

Compound NameCID 160556317
PubChem CID160556317
Molecular FormulaC129H159B2Cl4I2N15NaO18
Molecular Weight2648.01 g/mol
Exact Mass2644.89
IUPAC Name—
SMILESC1CCOC1.CO.Cl.Clc1ncnc2[nH]cc(I)c12.N.O.O=C(OCc1ccccc1)N1CCC2(CCC(O)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(I)c4c(Cl)ncnc43)CC2)CC1.O=C1CCC2(CC1)CCN(C(=O)OCc1ccccc1)CC2.O=C1CCC2(CCNCC2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C36H35ClN4O3.C24H26ClIN4O2.C18H25NO3.C18H23NO3.C12H11BO3.C10H17NO.C6H3ClIN3.C4H8O.CH4O.B.ClH.H3N.Na.H2O.H/c37-33-32-31(27-11-13-30(14-12-27)44-29-9-5-2-6-10-29)23-41(34(32)39-25-38-33)28-15-17-36(18-16-28)19-21-40(22-20-36)35(42)43-24-26-7-3-1-4-8-26;25-21-20-19(26)14-30(22(20)28-16-27-21)18-6-8-24(9-7-18)10-12-29(13-11-24)23(31)32-15-17-4-2-1-3-5-17;2*20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;12-9-1-3-10(4-2-9)5-7-11-8-6-10;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;1-2;;;;;;/h1-14,23,25,28H,15-22,24H2;1-5,14,16,18H,6-13,15H2;1-5,16,20H,6-14H2;1-5H,6-14H2;1-9,14-15H;11H,1-8H2;1-2H,(H,9,10,11);1-4H2;2H,1H3;;1H;1H3;;1H2;/q;;;;;;;;;;;;+1;;-1
InChIKeyNEDOHSAUDMFZRS-UHFFFAOYSA-N
XLogP23.96
TPSA442.43 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002648.01
LogP ≤ 523.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160556317?
The IUPAC name of CID 160556317 (CID 160556317) is not available.
What is the SMILES notation for CID 160556317?
The canonical SMILES for CID 160556317 is C1CCOC1.CO.Cl.Clc1ncnc2[nH]cc(I)c12.N.O.O=C(OCc1ccccc1)N1CCC2(CCC(O)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1.O=C(OCc1ccccc1)N1CCC2(CCC(n3cc(I)c4c(Cl)ncnc43)CC2)CC1.O=C1CCC2(CC1)CCN(C(=O)OCc1ccccc1)CC2.O=C1CCC2(CCNCC2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 160556317?
The InChIKey is NEDOHSAUDMFZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O3.C24H26ClIN4O2.C18H25NO3.C18H23NO3.C12H11BO3.C10H17NO.C6H3ClIN3.C4H8O.CH4O.B.ClH.H3N.Na.H2O.H/c37-33-32-31(27-11-13-30(14-12-27)44-29-9-5-2-6-10-29)23-41(34(32)39-25-38-33)28-15-17-36(18-16-28)19-21-40(22-20-36)35(42)43-24-26-7-3-1-4-8-26;25-21-20-19(26)14-30(22(20)28-16-27-21)18-6-8-24(9-7-18)10-12-29(13-11-24)23(31)32-15-17-4-2-1-3-5-17;2*20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;12-9-1-3-10(4-2-9)5-7-11-8-6-10;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-4-5-3-1;1-2;;;;;;/h1-14,23,25,28H,15-22,24H2;1-5,14,16,18H,6-13,15H2;1-5,16,20H,6-14H2;1-5H,6-14H2;1-9,14-15H;11H,1-8H2;1-2H,(H,9,10,11);1-4H2;2H,1H3;;1H;1H3;;1H2;/q;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 160556317?
CID 160556317 has a molecular weight of 2648.01 g/mol, XLogP of 23.96, 16 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160556317 is sourced from PubChem (CID 160556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).