CID 157068848

C41H58BClCs2N9O3 — CID 157068848

IUPAC—
SMILESC.CN1CCCC(Cl)C1.CN1CCCC(n2ccc3cccnc32)C1.CN1CCCC1Cn1ccc2cccnc21.O=CO[O-].[B].[Cs+].[Cs+].[H-].c1cnc2[nH]ccc2c1
InChIInChI=1S/2C13H17N3.C7H6N2.C6H12ClN.CH2O3.CH4.B.2Cs.H/c1-15-8-3-5-12(15)10-16-9-6-11-4-2-7-14-13(11)16;1-15-8-3-5-12(10-15)16-9-6-11-4-2-7-14-13(11)16;1-2-6-3-5-9-7(6)8-4-1;1-8-4-2-3-6(7)5-8;2-1-4-3;;;;;/h2*2,4,6-7,9,12H,3,5,8,10H2,1H3;1-5H,(H,8,9);6H,2-5H2,1H3;1,3H;1H4;;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyAUPYBABHJKDMNV-UHFFFAOYSA-M
MW1037.05 g/mol
LogP0.13
Rot. Bonds4

About CID 157068848

CID 157068848 (PubChem CID 157068848) has the molecular formula C41H58BClCs2N9O3 and a molecular weight of 1037.05 g/mol.

Molecular Properties

Compound NameCID 157068848
PubChem CID157068848
Molecular FormulaC41H58BClCs2N9O3
Molecular Weight1037.05 g/mol
Exact Mass1036.26
IUPAC Name—
SMILESC.CN1CCCC(Cl)C1.CN1CCCC(n2ccc3cccnc32)C1.CN1CCCC1Cn1ccc2cccnc21.O=CO[O-].[B].[Cs+].[Cs+].[H-].c1cnc2[nH]ccc2c1
InChIInChI=1S/2C13H17N3.C7H6N2.C6H12ClN.CH2O3.CH4.B.2Cs.H/c1-15-8-3-5-12(15)10-16-9-6-11-4-2-7-14-13(11)16;1-15-8-3-5-12(10-15)16-9-6-11-4-2-7-14-13(11)16;1-2-6-3-5-9-7(6)8-4-1;1-8-4-2-3-6(7)5-8;2-1-4-3;;;;;/h2*2,4,6-7,9,12H,3,5,8,10H2,1H3;1-5H,(H,8,9);6H,2-5H2,1H3;1,3H;1H4;;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyAUPYBABHJKDMNV-UHFFFAOYSA-M
XLogP0.13
TPSA123.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.05
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157068848?
The IUPAC name of CID 157068848 (CID 157068848) is not available.
What is the SMILES notation for CID 157068848?
The canonical SMILES for CID 157068848 is C.CN1CCCC(Cl)C1.CN1CCCC(n2ccc3cccnc32)C1.CN1CCCC1Cn1ccc2cccnc21.O=CO[O-].[B].[Cs+].[Cs+].[H-].c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 157068848?
The InChIKey is AUPYBABHJKDMNV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H17N3.C7H6N2.C6H12ClN.CH2O3.CH4.B.2Cs.H/c1-15-8-3-5-12(15)10-16-9-6-11-4-2-7-14-13(11)16;1-15-8-3-5-12(10-15)16-9-6-11-4-2-7-14-13(11)16;1-2-6-3-5-9-7(6)8-4-1;1-8-4-2-3-6(7)5-8;2-1-4-3;;;;;/h2*2,4,6-7,9,12H,3,5,8,10H2,1H3;1-5H,(H,8,9);6H,2-5H2,1H3;1,3H;1H4;;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of CID 157068848?
CID 157068848 has a molecular weight of 1037.05 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157068848 is sourced from PubChem (CID 157068848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).