CID 157116301

C98H101B2Br6Cl2N10O15 — CID 157116301

IUPAC—
SMILESBrB(Br)Br.Brc1ccc2cc[nH]c2c1.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]cc(-c3c[nH]c4cc(Br)ccc34)c2c1.COc1ccc2[nH]cc(-c3c[nH]c4cc(C(=O)O)ccc34)c2c1.COc1ccc2c(c1)C(=O)C(=O)N2.COc1ccc2c(c1)C(O)(c1c[nH]c3cc(Br)ccc13)C(=O)N2.ClCCl.O=C(O)c1ccc2c(-c3c[nH]c4ccc(O)cc34)c[nH]c2c1.[B]
InChIInChI=1S/C18H14N2O3.C17H13BrN2O3.C17H13BrN2O.C17H12N2O3.C9H7NO3.C8H6BrN.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-23-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18(21)22)2-4-12(14)17;1-23-10-3-5-14-12(7-10)17(22,16(21)20-14)13-8-19-15-6-9(18)2-4-11(13)15;1-21-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18)2-4-12(14)17;20-10-2-4-15-12(6-10)14(8-18-15)13-7-19-16-5-9(17(21)22)1-3-11(13)16;1-13-5-2-3-7-6(4-5)8(11)9(12)10-7;9-7-2-1-6-3-4-10-8(6)5-7;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h2-9,19-20H,1H3,(H,21,22);2-8,19,22H,1H3,(H,20,21);2-9,19-20H,1H3;1-8,18-20H,(H,21,22);2-4H,1H3,(H,10,11,12);1-5,10H;1-4H2;3H,2H2,1H3;1H2;5*1H4;;
InChIKeyRYPKWHHGJNAKHS-UHFFFAOYSA-N
MW2230.89 g/mol
LogP26.89
Rot. Bonds10

About CID 157116301

CID 157116301 (PubChem CID 157116301) has the molecular formula C98H101B2Br6Cl2N10O15 and a molecular weight of 2230.89 g/mol.

Molecular Properties

Compound NameCID 157116301
PubChem CID157116301
Molecular FormulaC98H101B2Br6Cl2N10O15
Molecular Weight2230.89 g/mol
Exact Mass2223.21
IUPAC Name—
SMILESBrB(Br)Br.Brc1ccc2cc[nH]c2c1.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]cc(-c3c[nH]c4cc(Br)ccc34)c2c1.COc1ccc2[nH]cc(-c3c[nH]c4cc(C(=O)O)ccc34)c2c1.COc1ccc2c(c1)C(=O)C(=O)N2.COc1ccc2c(c1)C(O)(c1c[nH]c3cc(Br)ccc13)C(=O)N2.ClCCl.O=C(O)c1ccc2c(-c3c[nH]c4ccc(O)cc34)c[nH]c2c1.[B]
InChIInChI=1S/C18H14N2O3.C17H13BrN2O3.C17H13BrN2O.C17H12N2O3.C9H7NO3.C8H6BrN.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-23-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18(21)22)2-4-12(14)17;1-23-10-3-5-14-12(7-10)17(22,16(21)20-14)13-8-19-15-6-9(18)2-4-11(13)15;1-21-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18)2-4-12(14)17;20-10-2-4-15-12(6-10)14(8-18-15)13-7-19-16-5-9(17(21)22)1-3-11(13)16;1-13-5-2-3-7-6(4-5)8(11)9(12)10-7;9-7-2-1-6-3-4-10-8(6)5-7;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h2-9,19-20H,1H3,(H,21,22);2-8,19,22H,1H3,(H,20,21);2-9,19-20H,1H3;1-8,18-20H,(H,21,22);2-4H,1H3,(H,10,11,12);1-5,10H;1-4H2;3H,2H2,1H3;1H2;5*1H4;;
InChIKeyRYPKWHHGJNAKHS-UHFFFAOYSA-N
XLogP26.89
TPSA383.03 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.89
LogP ≤ 526.89
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 157116301?
The IUPAC name of CID 157116301 (CID 157116301) is not available.
What is the SMILES notation for CID 157116301?
The canonical SMILES for CID 157116301 is BrB(Br)Br.Brc1ccc2cc[nH]c2c1.C.C.C.C.C.C1CCOC1.CCO.COc1ccc2[nH]cc(-c3c[nH]c4cc(Br)ccc34)c2c1.COc1ccc2[nH]cc(-c3c[nH]c4cc(C(=O)O)ccc34)c2c1.COc1ccc2c(c1)C(=O)C(=O)N2.COc1ccc2c(c1)C(O)(c1c[nH]c3cc(Br)ccc13)C(=O)N2.ClCCl.O=C(O)c1ccc2c(-c3c[nH]c4ccc(O)cc34)c[nH]c2c1.[B].
What is the InChIKey of CID 157116301?
The InChIKey is RYPKWHHGJNAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3.C17H13BrN2O3.C17H13BrN2O.C17H12N2O3.C9H7NO3.C8H6BrN.C4H8O.C2H6O.CH2Cl2.5CH4.BBr3.B/c1-23-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18(21)22)2-4-12(14)17;1-23-10-3-5-14-12(7-10)17(22,16(21)20-14)13-8-19-15-6-9(18)2-4-11(13)15;1-21-11-3-5-16-13(7-11)15(9-19-16)14-8-20-17-6-10(18)2-4-12(14)17;20-10-2-4-15-12(6-10)14(8-18-15)13-7-19-16-5-9(17(21)22)1-3-11(13)16;1-13-5-2-3-7-6(4-5)8(11)9(12)10-7;9-7-2-1-6-3-4-10-8(6)5-7;1-2-4-5-3-1;1-2-3;2-1-3;;;;;;2-1(3)4;/h2-9,19-20H,1H3,(H,21,22);2-8,19,22H,1H3,(H,20,21);2-9,19-20H,1H3;1-8,18-20H,(H,21,22);2-4H,1H3,(H,10,11,12);1-5,10H;1-4H2;3H,2H2,1H3;1H2;5*1H4;;.
What are the key properties of CID 157116301?
CID 157116301 has a molecular weight of 2230.89 g/mol, XLogP of 26.89, 10 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157116301 is sourced from PubChem (CID 157116301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).