CID 158734178

C86H92B2Br11N8O10 — CID 158734178

IUPAC—
SMILESBrB(Br)Br.BrBr.BrBr.C.C.CC(=O)c1ccc(C)cc1Br.CCC(=O)Nc1ccccn1.[2H]C1=CC(=O)C=CC1=C(O)c1c(CC)nc2ccccn12.[2H][2H].[2H]c1c(C(=O)c2c(CC)nc3ccccn23)cc(Br)c(O)c1Br.[2H]c1cc(C)ccc1C(=O)CBr.[2H]c1cc(C)ccc1C(C)=O.[2H]c1cc(OC)ccc1C(=O)c1c(CC)nc2ccccn12.[B].[H][2H]
InChIInChI=1S/C17H16N2O2.C16H12Br2N2O2.C16H14N2O2.2C9H9BrO.C9H10O.C8H10N2O.2CH4.BBr3.B.2Br2.2H2/c1-3-14-16(19-11-5-4-6-15(19)18-14)17(20)12-7-9-13(21-2)10-8-12;1-2-12-14(20-6-4-3-5-13(20)19-12)15(21)9-7-10(17)16(22)11(18)8-9;1-2-13-15(18-10-4-3-5-14(18)17-13)16(20)11-6-8-12(19)9-7-11;1-6-3-4-8(7(2)11)9(10)5-6;1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-8(11)10-7-5-3-4-6-9-7;;;2-1(3)4;;2*1-2;;/h4-11H,3H2,1-2H3;3-8,22H,2H2,1H3;3-10,20H,2H2,1H3;3-5H,1-2H3;2-5H,6H2,1H3;3-6H,1-2H3;3-6H,2H2,1H3,(H,9,10,11);2*1H4;;;;;2*1H/i2*7D;6D;;4D;5D;;;;;;;;1+1D;1+1
InChIKeyATOZBPOYNJVRPR-IFRRLTITSA-N
MW2306.34 g/mol
LogP26.44
Rot. Bonds15

About CID 158734178

CID 158734178 (PubChem CID 158734178) has the molecular formula C86H92B2Br11N8O10 and a molecular weight of 2306.34 g/mol.

Molecular Properties

Compound NameCID 158734178
PubChem CID158734178
Molecular FormulaC86H92B2Br11N8O10
Molecular Weight2306.34 g/mol
Exact Mass2294.86
IUPAC Name—
SMILESBrB(Br)Br.BrBr.BrBr.C.C.CC(=O)c1ccc(C)cc1Br.CCC(=O)Nc1ccccn1.[2H]C1=CC(=O)C=CC1=C(O)c1c(CC)nc2ccccn12.[2H][2H].[2H]c1c(C(=O)c2c(CC)nc3ccccn23)cc(Br)c(O)c1Br.[2H]c1cc(C)ccc1C(=O)CBr.[2H]c1cc(C)ccc1C(C)=O.[2H]c1cc(OC)ccc1C(=O)c1c(CC)nc2ccccn12.[B].[H][2H]
InChIInChI=1S/C17H16N2O2.C16H12Br2N2O2.C16H14N2O2.2C9H9BrO.C9H10O.C8H10N2O.2CH4.BBr3.B.2Br2.2H2/c1-3-14-16(19-11-5-4-6-15(19)18-14)17(20)12-7-9-13(21-2)10-8-12;1-2-12-14(20-6-4-3-5-13(20)19-12)15(21)9-7-10(17)16(22)11(18)8-9;1-2-13-15(18-10-4-3-5-14(18)17-13)16(20)11-6-8-12(19)9-7-11;1-6-3-4-8(7(2)11)9(10)5-6;1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-8(11)10-7-5-3-4-6-9-7;;;2-1(3)4;;2*1-2;;/h4-11H,3H2,1-2H3;3-8,22H,2H2,1H3;3-10,20H,2H2,1H3;3-5H,1-2H3;2-5H,6H2,1H3;3-6H,1-2H3;3-6H,2H2,1H3,(H,9,10,11);2*1H4;;;;;2*1H/i2*7D;6D;;4D;5D;;;;;;;;1+1D;1+1
InChIKeyATOZBPOYNJVRPR-IFRRLTITSA-N
XLogP26.44
TPSA246.00 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002306.34
LogP ≤ 526.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158734178?
The IUPAC name of CID 158734178 (CID 158734178) is not available.
What is the SMILES notation for CID 158734178?
The canonical SMILES for CID 158734178 is BrB(Br)Br.BrBr.BrBr.C.C.CC(=O)c1ccc(C)cc1Br.CCC(=O)Nc1ccccn1.[2H]C1=CC(=O)C=CC1=C(O)c1c(CC)nc2ccccn12.[2H][2H].[2H]c1c(C(=O)c2c(CC)nc3ccccn23)cc(Br)c(O)c1Br.[2H]c1cc(C)ccc1C(=O)CBr.[2H]c1cc(C)ccc1C(C)=O.[2H]c1cc(OC)ccc1C(=O)c1c(CC)nc2ccccn12.[B].[H][2H].
What is the InChIKey of CID 158734178?
The InChIKey is ATOZBPOYNJVRPR-IFRRLTITSA-N. The full InChI is InChI=1S/C17H16N2O2.C16H12Br2N2O2.C16H14N2O2.2C9H9BrO.C9H10O.C8H10N2O.2CH4.BBr3.B.2Br2.2H2/c1-3-14-16(19-11-5-4-6-15(19)18-14)17(20)12-7-9-13(21-2)10-8-12;1-2-12-14(20-6-4-3-5-13(20)19-12)15(21)9-7-10(17)16(22)11(18)8-9;1-2-13-15(18-10-4-3-5-14(18)17-13)16(20)11-6-8-12(19)9-7-11;1-6-3-4-8(7(2)11)9(10)5-6;1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-8(11)10-7-5-3-4-6-9-7;;;2-1(3)4;;2*1-2;;/h4-11H,3H2,1-2H3;3-8,22H,2H2,1H3;3-10,20H,2H2,1H3;3-5H,1-2H3;2-5H,6H2,1H3;3-6H,1-2H3;3-6H,2H2,1H3,(H,9,10,11);2*1H4;;;;;2*1H/i2*7D;6D;;4D;5D;;;;;;;;1+1D;1+1.
What are the key properties of CID 158734178?
CID 158734178 has a molecular weight of 2306.34 g/mol, XLogP of 26.44, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158734178 is sourced from PubChem (CID 158734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).