CID 157172782

C120H91BF24N20NaO12 — CID 157172782

IUPAC—
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.[B].[H-].[Na+]
InChIInChI=1S/3C30H23F6N5O3.C30H21F6N5O3.B.Na.H/c4*31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36;;;/h3*1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42);1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42);;;/q;;;;;+1;-1/t3*18?,19?,22-,27?;18?,19?,22-;;;/m0000.../s1
InChIKeyBVABAENYCNYSMD-DPBMJIOXSA-N
MW2494.93 g/mol
LogP15.81
Rot. Bonds32

About CID 157172782

CID 157172782 (PubChem CID 157172782) has the molecular formula C120H91BF24N20NaO12 and a molecular weight of 2494.93 g/mol.

Molecular Properties

Compound NameCID 157172782
PubChem CID157172782
Molecular FormulaC120H91BF24N20NaO12
Molecular Weight2494.93 g/mol
Exact Mass2493.67
IUPAC Name—
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.[B].[H-].[Na+]
InChIInChI=1S/3C30H23F6N5O3.C30H21F6N5O3.B.Na.H/c4*31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36;;;/h3*1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42);1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42);;;/q;;;;;+1;-1/t3*18?,19?,22-,27?;18?,19?,22-;;;/m0000.../s1
InChIKeyBVABAENYCNYSMD-DPBMJIOXSA-N
XLogP15.81
TPSA489.36 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002494.93
LogP ≤ 515.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157172782?
The IUPAC name of CID 157172782 (CID 157172782) is not available.
What is the SMILES notation for CID 157172782?
The canonical SMILES for CID 157172782 is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(O)C2CC32)ccc1F.[B].[H-].[Na+].
What is the InChIKey of CID 157172782?
The InChIKey is BVABAENYCNYSMD-DPBMJIOXSA-N. The full InChI is InChI=1S/3C30H23F6N5O3.C30H21F6N5O3.B.Na.H/c4*31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36;;;/h3*1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42);1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42);;;/q;;;;;+1;-1/t3*18?,19?,22-,27?;18?,19?,22-;;;/m0000.../s1.
What are the key properties of CID 157172782?
CID 157172782 has a molecular weight of 2494.93 g/mol, XLogP of 15.81, 32 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157172782 is sourced from PubChem (CID 157172782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).