CID 11491130

C36H45BMoN7O4+ — CID 11491130

IUPAC—
SMILESCCC[C@@H]1[CH][CH][CH][C@H](C)N1C(=O)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1.[C-]#[O+].[C-]#[O+].[Mo+2].c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C25H36NO2.C9H9BN6.2CO.Mo/c1-5-12-21-16-11-13-19(2)26(21)24(27)28-23-18-10-9-17-22(23)25(3,4)20-14-7-6-8-15-20;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2;/h6-8,11,13-16,19,21-23H,5,9-10,12,17-18H2,1-4H3;1-9H;;;/q;-1;;;+2/t19-,21+,22+,23+;;;;/m0..../s1
InChIKeyORACSQCVTFGPSB-FXVKAUKJSA-N
MW746.55 g/mol
LogP6.27
Rot. Bonds8

About CID 11491130

CID 11491130 (PubChem CID 11491130) has the molecular formula C36H45BMoN7O4+ and a molecular weight of 746.55 g/mol.

Molecular Properties

Compound NameCID 11491130
PubChem CID11491130
Molecular FormulaC36H45BMoN7O4+
Molecular Weight746.55 g/mol
Exact Mass748.27
IUPAC Name—
SMILESCCC[C@@H]1[CH][CH][CH][C@H](C)N1C(=O)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1.[C-]#[O+].[C-]#[O+].[Mo+2].c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C25H36NO2.C9H9BN6.2CO.Mo/c1-5-12-21-16-11-13-19(2)26(21)24(27)28-23-18-10-9-17-22(23)25(3,4)20-14-7-6-8-15-20;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2;/h6-8,11,13-16,19,21-23H,5,9-10,12,17-18H2,1-4H3;1-9H;;;/q;-1;;;+2/t19-,21+,22+,23+;;;;/m0..../s1
InChIKeyORACSQCVTFGPSB-FXVKAUKJSA-N
XLogP6.27
TPSA122.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11491130?
The IUPAC name of CID 11491130 (CID 11491130) is not available.
What is the SMILES notation for CID 11491130?
The canonical SMILES for CID 11491130 is CCC[C@@H]1[CH][CH][CH][C@H](C)N1C(=O)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1.[C-]#[O+].[C-]#[O+].[Mo+2].c1cnn([B-](n2cccn2)n2cccn2)c1.
What is the InChIKey of CID 11491130?
The InChIKey is ORACSQCVTFGPSB-FXVKAUKJSA-N. The full InChI is InChI=1S/C25H36NO2.C9H9BN6.2CO.Mo/c1-5-12-21-16-11-13-19(2)26(21)24(27)28-23-18-10-9-17-22(23)25(3,4)20-14-7-6-8-15-20;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2;/h6-8,11,13-16,19,21-23H,5,9-10,12,17-18H2,1-4H3;1-9H;;;/q;-1;;;+2/t19-,21+,22+,23+;;;;/m0..../s1.
What are the key properties of CID 11491130?
CID 11491130 has a molecular weight of 746.55 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11491130 is sourced from PubChem (CID 11491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).