CID 158536609

C109H98BBr3ClK2N13NaO14 — CID 158536609

IUPAC—
SMILESC1CCOC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1.N#CCc1ccccc1Br.NCCc1ccccc1Br.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.O=CO[O-].[B].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C24H20BrN3O2.C24H19N3O2.C23H17N3O2.C16H11ClN2O2.C8H10BrN.C8H6BrN.C4H8O.CH2O3.CH4O.B.2K.Na.H2O.H/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27;27-23(28)17-10-11-18-19(14-17)25-22(21(24-18)16-7-2-1-3-8-16)26-13-12-15-6-4-5-9-20(15)26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;2*9-8-4-2-1-3-7(8)5-6-10;1-2-4-5-3-1;2-1-4-3;1-2;;;;;;/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3;1-11,14H,12-13H2,(H,27,28);2-9H,1H3;1-4H,5-6,10H2;1-4H,5H2;1-4H2;1,3H;2H,1H3;;;;;1H2;/q;;;;;;;;;;3*+1;;-1/p-2
InChIKeyZUCWABGZIJSSOW-UHFFFAOYSA-L
MW2201.22 g/mol
LogP12.58
Rot. Bonds18

About CID 158536609

CID 158536609 (PubChem CID 158536609) has the molecular formula C109H98BBr3ClK2N13NaO14 and a molecular weight of 2201.22 g/mol.

Molecular Properties

Compound NameCID 158536609
PubChem CID158536609
Molecular FormulaC109H98BBr3ClK2N13NaO14
Molecular Weight2201.22 g/mol
Exact Mass2196.39
IUPAC Name—
SMILESC1CCOC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1.N#CCc1ccccc1Br.NCCc1ccccc1Br.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.O=CO[O-].[B].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C24H20BrN3O2.C24H19N3O2.C23H17N3O2.C16H11ClN2O2.C8H10BrN.C8H6BrN.C4H8O.CH2O3.CH4O.B.2K.Na.H2O.H/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27;27-23(28)17-10-11-18-19(14-17)25-22(21(24-18)16-7-2-1-3-8-16)26-13-12-15-6-4-5-9-20(15)26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;2*9-8-4-2-1-3-7(8)5-6-10;1-2-4-5-3-1;2-1-4-3;1-2;;;;;;/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3;1-11,14H,12-13H2,(H,27,28);2-9H,1H3;1-4H,5-6,10H2;1-4H,5H2;1-4H2;1,3H;2H,1H3;;;;;1H2;/q;;;;;;;;;;3*+1;;-1/p-2
InChIKeyZUCWABGZIJSSOW-UHFFFAOYSA-L
XLogP12.58
TPSA396.46 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002201.22
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158536609?
The IUPAC name of CID 158536609 (CID 158536609) is not available.
What is the SMILES notation for CID 158536609?
The canonical SMILES for CID 158536609 is C1CCOC1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1.N#CCc1ccccc1Br.NCCc1ccccc1Br.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.O=CO[O-].[B].[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of CID 158536609?
The InChIKey is ZUCWABGZIJSSOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H20BrN3O2.C24H19N3O2.C23H17N3O2.C16H11ClN2O2.C8H10BrN.C8H6BrN.C4H8O.CH2O3.CH4O.B.2K.Na.H2O.H/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27;27-23(28)17-10-11-18-19(14-17)25-22(21(24-18)16-7-2-1-3-8-16)26-13-12-15-6-4-5-9-20(15)26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;2*9-8-4-2-1-3-7(8)5-6-10;1-2-4-5-3-1;2-1-4-3;1-2;;;;;;/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3;1-11,14H,12-13H2,(H,27,28);2-9H,1H3;1-4H,5-6,10H2;1-4H,5H2;1-4H2;1,3H;2H,1H3;;;;;1H2;/q;;;;;;;;;;3*+1;;-1/p-2.
What are the key properties of CID 158536609?
CID 158536609 has a molecular weight of 2201.22 g/mol, XLogP of 12.58, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158536609 is sourced from PubChem (CID 158536609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).