CID 167627025

C70H72BN7NaO5 — CID 167627025

IUPAC—
SMILESC.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+]
InChIInChI=1S/C23H21N3O.C23H24N2O2.C23H22N2O2.CH4.B.Na.H/c1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-10-9-19(14-21(22)24-2)18-6-4-3-5-7-18;2*1-17-7-10-23(24-14-17)27-21-11-12-25(15-21)22-9-8-19(13-20(22)16-26)18-5-3-2-4-6-18;;;;/h3-11,14-15,20H,12-13,16H2,1H3;2-10,13-14,21,26H,11-12,15-16H2,1H3;2-10,13-14,16,21H,11-12,15H2,1H3;1H4;;;/q;;;;;+1;-1/t20-;2*21-;;;;/m000..../s1
InChIKeyISYMFTSLBPLGEJ-OZEXACNTSA-N
MW1125.19 g/mol
LogP11.37
Rot. Bonds14

About CID 167627025

CID 167627025 (PubChem CID 167627025) has the molecular formula C70H72BN7NaO5 and a molecular weight of 1125.19 g/mol.

Molecular Properties

Compound NameCID 167627025
PubChem CID167627025
Molecular FormulaC70H72BN7NaO5
Molecular Weight1125.19 g/mol
Exact Mass1124.56
IUPAC Name—
SMILESC.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+]
InChIInChI=1S/C23H21N3O.C23H24N2O2.C23H22N2O2.CH4.B.Na.H/c1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-10-9-19(14-21(22)24-2)18-6-4-3-5-7-18;2*1-17-7-10-23(24-14-17)27-21-11-12-25(15-21)22-9-8-19(13-20(22)16-26)18-5-3-2-4-6-18;;;;/h3-11,14-15,20H,12-13,16H2,1H3;2-10,13-14,21,26H,11-12,15-16H2,1H3;2-10,13-14,16,21H,11-12,15H2,1H3;1H4;;;/q;;;;;+1;-1/t20-;2*21-;;;;/m000..../s1
InChIKeyISYMFTSLBPLGEJ-OZEXACNTSA-N
XLogP11.37
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.19
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 167627025?
The IUPAC name of CID 167627025 (CID 167627025) is not available.
What is the SMILES notation for CID 167627025?
The canonical SMILES for CID 167627025 is C.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+].
What is the InChIKey of CID 167627025?
The InChIKey is ISYMFTSLBPLGEJ-OZEXACNTSA-N. The full InChI is InChI=1S/C23H21N3O.C23H24N2O2.C23H22N2O2.CH4.B.Na.H/c1-17-8-11-23(25-15-17)27-20-12-13-26(16-20)22-10-9-19(14-21(22)24-2)18-6-4-3-5-7-18;2*1-17-7-10-23(24-14-17)27-21-11-12-25(15-21)22-9-8-19(13-20(22)16-26)18-5-3-2-4-6-18;;;;/h3-11,14-15,20H,12-13,16H2,1H3;2-10,13-14,21,26H,11-12,15-16H2,1H3;2-10,13-14,16,21H,11-12,15H2,1H3;1H4;;;/q;;;;;+1;-1/t20-;2*21-;;;;/m000..../s1.
What are the key properties of CID 167627025?
CID 167627025 has a molecular weight of 1125.19 g/mol, XLogP of 11.37, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167627025 is sourced from PubChem (CID 167627025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).