CID 157397291

C103H112BBr4N14O20 — CID 157397291

IUPAC—
SMILESC=CCC(=O)OC.CC(C)(C)OC(=O)N1CCN(c2cc3ccc(Br)cc3oc2=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cn2cc(-c3ccc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(-c3ccc4cc(N5CCNCC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(O[B]O)ccc2n1.O=Cc1ccc(Br)cc1O.O=c1oc2cc(Br)ccc2cc1Br
InChIInChI=1S/C26H28N4O4.C21H20N4O2.C18H21BrN2O4.C9H4Br2O2.C9H18N2O2.C8H8BN2O2.C7H5BrO2.C5H8O2/c1-17-15-30-16-20(7-8-23(30)27-17)18-5-6-19-13-21(24(31)33-22(19)14-18)28-9-11-29(12-10-28)25(32)34-26(2,3)4;1-14-12-25-13-17(4-5-20(25)23-14)15-2-3-16-10-18(21(26)27-19(16)11-15)24-8-6-22-7-9-24;1-18(2,3)25-17(23)21-8-6-20(7-9-21)14-10-12-4-5-13(19)11-15(12)24-16(14)22;10-6-2-1-5-3-7(11)9(12)13-8(5)4-6;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-4-11-5-7(13-9-12)2-3-8(11)10-6;8-6-2-1-5(4-9)7(10)3-6;1-3-4-5(6)7-2/h5-8,13-16H,9-12H2,1-4H3;2-5,10-13,22H,6-9H2,1H3;4-5,10-11H,6-9H2,1-3H3;1-4H;10H,4-7H2,1-3H3;2-5,12H,1H3;1-4,10H;3H,1,4H2,2H3
InChIKeyGWWJLTGIVHKMKS-UHFFFAOYSA-N
MW2196.53 g/mol
LogP18.31
Rot. Bonds10

About CID 157397291

CID 157397291 (PubChem CID 157397291) has the molecular formula C103H112BBr4N14O20 and a molecular weight of 2196.53 g/mol.

Molecular Properties

Compound NameCID 157397291
PubChem CID157397291
Molecular FormulaC103H112BBr4N14O20
Molecular Weight2196.53 g/mol
Exact Mass2191.50
IUPAC Name—
SMILESC=CCC(=O)OC.CC(C)(C)OC(=O)N1CCN(c2cc3ccc(Br)cc3oc2=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cn2cc(-c3ccc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(-c3ccc4cc(N5CCNCC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(O[B]O)ccc2n1.O=Cc1ccc(Br)cc1O.O=c1oc2cc(Br)ccc2cc1Br
InChIInChI=1S/C26H28N4O4.C21H20N4O2.C18H21BrN2O4.C9H4Br2O2.C9H18N2O2.C8H8BN2O2.C7H5BrO2.C5H8O2/c1-17-15-30-16-20(7-8-23(30)27-17)18-5-6-19-13-21(24(31)33-22(19)14-18)28-9-11-29(12-10-28)25(32)34-26(2,3)4;1-14-12-25-13-17(4-5-20(25)23-14)15-2-3-16-10-18(21(26)27-19(16)11-15)24-8-6-22-7-9-24;1-18(2,3)25-17(23)21-8-6-20(7-9-21)14-10-12-4-5-13(19)11-15(12)24-16(14)22;10-6-2-1-5-3-7(11)9(12)13-8(5)4-6;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-4-11-5-7(13-9-12)2-3-8(11)10-6;8-6-2-1-5(4-9)7(10)3-6;1-3-4-5(6)7-2/h5-8,13-16H,9-12H2,1-4H3;2-5,10-13,22H,6-9H2,1H3;4-5,10-11H,6-9H2,1-3H3;1-4H;10H,4-7H2,1-3H3;2-5,12H,1H3;1-4,10H;3H,1,4H2,2H3
InChIKeyGWWJLTGIVHKMKS-UHFFFAOYSA-N
XLogP18.31
TPSA388.20 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002196.53
LogP ≤ 518.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157397291?
The IUPAC name of CID 157397291 (CID 157397291) is not available.
What is the SMILES notation for CID 157397291?
The canonical SMILES for CID 157397291 is C=CCC(=O)OC.CC(C)(C)OC(=O)N1CCN(c2cc3ccc(Br)cc3oc2=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cn2cc(-c3ccc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(-c3ccc4cc(N5CCNCC5)c(=O)oc4c3)ccc2n1.Cc1cn2cc(O[B]O)ccc2n1.O=Cc1ccc(Br)cc1O.O=c1oc2cc(Br)ccc2cc1Br.
What is the InChIKey of CID 157397291?
The InChIKey is GWWJLTGIVHKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C21H20N4O2.C18H21BrN2O4.C9H4Br2O2.C9H18N2O2.C8H8BN2O2.C7H5BrO2.C5H8O2/c1-17-15-30-16-20(7-8-23(30)27-17)18-5-6-19-13-21(24(31)33-22(19)14-18)28-9-11-29(12-10-28)25(32)34-26(2,3)4;1-14-12-25-13-17(4-5-20(25)23-14)15-2-3-16-10-18(21(26)27-19(16)11-15)24-8-6-22-7-9-24;1-18(2,3)25-17(23)21-8-6-20(7-9-21)14-10-12-4-5-13(19)11-15(12)24-16(14)22;10-6-2-1-5-3-7(11)9(12)13-8(5)4-6;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-4-11-5-7(13-9-12)2-3-8(11)10-6;8-6-2-1-5(4-9)7(10)3-6;1-3-4-5(6)7-2/h5-8,13-16H,9-12H2,1-4H3;2-5,10-13,22H,6-9H2,1H3;4-5,10-11H,6-9H2,1-3H3;1-4H;10H,4-7H2,1-3H3;2-5,12H,1H3;1-4,10H;3H,1,4H2,2H3.
What are the key properties of CID 157397291?
CID 157397291 has a molecular weight of 2196.53 g/mol, XLogP of 18.31, 10 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157397291 is sourced from PubChem (CID 157397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).