CID 158332380

C103H111B2Br6Cl2N10O15 — CID 158332380

IUPAC—
SMILESBrB(Br)Br.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(Br)cc34)c2c1.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(C(=O)O)cc34)c2c1.COc1ccc2[nH]c(C)c(C3(O)C(=O)Nc4ccc(Br)cc43)c2c1.COc1ccc2[nH]c(C)cc2c1.Cc1[nH]c2ccc(O)cc2c1-c1c[nH]c2ccc(C(=O)O)cc12.ClCCl.O=C1Nc2ccc(Br)cc2C1=O.[B]
InChIInChI=1S/C19H16N2O3.C18H15BrN2O3.C18H15BrN2O.C18H14N2O3.C10H11NO.C8H4BrNO2.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-10-18(14-8-12(24-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19(22)23)7-13(15)16;1-9-16(12-8-11(24-2)4-6-14(12)20-9)18(23)13-7-10(19)3-5-15(13)21-17(18)22;1-10-18(14-8-12(22-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19)7-13(15)16;1-9-17(13-7-11(21)3-5-16(13)20-9)14-8-19-15-4-2-10(18(22)23)6-12(14)15;1-7-5-8-6-9(12-2)3-4-10(8)11-7;9-4-1-2-6-5(3-4)7(11)8(12)10-6;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h3-9,20-21H,1-2H3,(H,22,23);3-8,20,23H,1-2H3,(H,21,22);3-9,20-21H,1-2H3;2-8,19-21H,1H3,(H,22,23);3-6,11H,1-2H3;1-3H,(H,10,11,12);1-4H2;3H,2H2,1H3;1H2;5*1H4;;
InChIKeyLXYMPNLRANRSGW-UHFFFAOYSA-N
MW2301.03 g/mol
LogP28.43
Rot. Bonds10

About CID 158332380

CID 158332380 (PubChem CID 158332380) has the molecular formula C103H111B2Br6Cl2N10O15 and a molecular weight of 2301.03 g/mol.

Molecular Properties

Compound NameCID 158332380
PubChem CID158332380
Molecular FormulaC103H111B2Br6Cl2N10O15
Molecular Weight2301.03 g/mol
Exact Mass2293.29
IUPAC Name—
SMILESBrB(Br)Br.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(Br)cc34)c2c1.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(C(=O)O)cc34)c2c1.COc1ccc2[nH]c(C)c(C3(O)C(=O)Nc4ccc(Br)cc43)c2c1.COc1ccc2[nH]c(C)cc2c1.Cc1[nH]c2ccc(O)cc2c1-c1c[nH]c2ccc(C(=O)O)cc12.ClCCl.O=C1Nc2ccc(Br)cc2C1=O.[B]
InChIInChI=1S/C19H16N2O3.C18H15BrN2O3.C18H15BrN2O.C18H14N2O3.C10H11NO.C8H4BrNO2.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-10-18(14-8-12(24-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19(22)23)7-13(15)16;1-9-16(12-8-11(24-2)4-6-14(12)20-9)18(23)13-7-10(19)3-5-15(13)21-17(18)22;1-10-18(14-8-12(22-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19)7-13(15)16;1-9-17(13-7-11(21)3-5-16(13)20-9)14-8-19-15-4-2-10(18(22)23)6-12(14)15;1-7-5-8-6-9(12-2)3-4-10(8)11-7;9-4-1-2-6-5(3-4)7(11)8(12)10-6;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h3-9,20-21H,1-2H3,(H,22,23);3-8,20,23H,1-2H3,(H,21,22);3-9,20-21H,1-2H3;2-8,19-21H,1H3,(H,22,23);3-6,11H,1-2H3;1-3H,(H,10,11,12);1-4H2;3H,2H2,1H3;1H2;5*1H4;;
InChIKeyLXYMPNLRANRSGW-UHFFFAOYSA-N
XLogP28.43
TPSA383.03 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002301.03
LogP ≤ 528.43
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158332380?
The IUPAC name of CID 158332380 (CID 158332380) is not available.
What is the SMILES notation for CID 158332380?
The canonical SMILES for CID 158332380 is BrB(Br)Br.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(Br)cc34)c2c1.COc1ccc2[nH]c(C)c(-c3c[nH]c4ccc(C(=O)O)cc34)c2c1.COc1ccc2[nH]c(C)c(C3(O)C(=O)Nc4ccc(Br)cc43)c2c1.COc1ccc2[nH]c(C)cc2c1.Cc1[nH]c2ccc(O)cc2c1-c1c[nH]c2ccc(C(=O)O)cc12.ClCCl.O=C1Nc2ccc(Br)cc2C1=O.[B].
What is the InChIKey of CID 158332380?
The InChIKey is LXYMPNLRANRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3.C18H15BrN2O3.C18H15BrN2O.C18H14N2O3.C10H11NO.C8H4BrNO2.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-10-18(14-8-12(24-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19(22)23)7-13(15)16;1-9-16(12-8-11(24-2)4-6-14(12)20-9)18(23)13-7-10(19)3-5-15(13)21-17(18)22;1-10-18(14-8-12(22-2)4-6-17(14)21-10)15-9-20-16-5-3-11(19)7-13(15)16;1-9-17(13-7-11(21)3-5-16(13)20-9)14-8-19-15-4-2-10(18(22)23)6-12(14)15;1-7-5-8-6-9(12-2)3-4-10(8)11-7;9-4-1-2-6-5(3-4)7(11)8(12)10-6;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h3-9,20-21H,1-2H3,(H,22,23);3-8,20,23H,1-2H3,(H,21,22);3-9,20-21H,1-2H3;2-8,19-21H,1H3,(H,22,23);3-6,11H,1-2H3;1-3H,(H,10,11,12);1-4H2;3H,2H2,1H3;1H2;5*1H4;;.
What are the key properties of CID 158332380?
CID 158332380 has a molecular weight of 2301.03 g/mol, XLogP of 28.43, 10 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158332380 is sourced from PubChem (CID 158332380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).