CID 158005234

C96H88B2Br2N20O16 — CID 158005234

IUPAC—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1
InChIInChI=1S/2C24H21N5O3.2C16H18BrN3O3.2C8H5BN2O2/c2*1-27-18-9-15(12-25)8-17(10-18)16-4-5-20-19(11-16)24(21(30)29(2)22(26)28-24)13-23(32-20)6-3-7-31-14-23;2*1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;2*1-11-8-3-6(5-10)2-7(4-8)9(12)13/h2*4-5,8-11H,3,6-7,13-14H2,2H3,(H2,26,28);2*3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);2*2-4,12-13H/t23-,24+;23-,24-;15-,16+;15-,16-;;/m1010../s1
InChIKeyFEFDZVLQZSBAOY-YOKZNRRJSA-N
MW1959.32 g/mol
LogP9.28
Rot. Bonds4

About CID 158005234

CID 158005234 (PubChem CID 158005234) has the molecular formula C96H88B2Br2N20O16 and a molecular weight of 1959.32 g/mol.

Molecular Properties

Compound NameCID 158005234
PubChem CID158005234
Molecular FormulaC96H88B2Br2N20O16
Molecular Weight1959.32 g/mol
Exact Mass1956.52
IUPAC Name—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1
InChIInChI=1S/2C24H21N5O3.2C16H18BrN3O3.2C8H5BN2O2/c2*1-27-18-9-15(12-25)8-17(10-18)16-4-5-20-19(11-16)24(21(30)29(2)22(26)28-24)13-23(32-20)6-3-7-31-14-23;2*1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;2*1-11-8-3-6(5-10)2-7(4-8)9(12)13/h2*4-5,8-11H,3,6-7,13-14H2,2H3,(H2,26,28);2*3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);2*2-4,12-13H/t23-,24+;23-,24-;15-,16+;15-,16-;;/m1010../s1
InChIKeyFEFDZVLQZSBAOY-YOKZNRRJSA-N
XLogP9.28
TPSA502.12 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds4
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001959.32
LogP ≤ 59.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158005234?
The IUPAC name of CID 158005234 (CID 158005234) is not available.
What is the SMILES notation for CID 158005234?
The canonical SMILES for CID 158005234 is CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1.
What is the InChIKey of CID 158005234?
The InChIKey is FEFDZVLQZSBAOY-YOKZNRRJSA-N. The full InChI is InChI=1S/2C24H21N5O3.2C16H18BrN3O3.2C8H5BN2O2/c2*1-27-18-9-15(12-25)8-17(10-18)16-4-5-20-19(11-16)24(21(30)29(2)22(26)28-24)13-23(32-20)6-3-7-31-14-23;2*1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;2*1-11-8-3-6(5-10)2-7(4-8)9(12)13/h2*4-5,8-11H,3,6-7,13-14H2,2H3,(H2,26,28);2*3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);2*2-4,12-13H/t23-,24+;23-,24-;15-,16+;15-,16-;;/m1010../s1.
What are the key properties of CID 158005234?
CID 158005234 has a molecular weight of 1959.32 g/mol, XLogP of 9.28, 4 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158005234 is sourced from PubChem (CID 158005234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).