CID 167676595

C80H84BBr3Cl3FN8NaO10 — CID 167676595

IUPAC—
SMILESCc1ccc(O[C@H]2CCN(c3cc(Br)ccc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Br)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Oc4ccccc4Cl)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=Cc1ccc(Br)cc1F.Oc1ccccc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C23H23ClN2O3.C17H19BrN2O2.C17H17BrN2O2.C10H14N2O.C7H4BrFO.C6H5ClO.B.ClH.Na.H/c1-16-6-9-23(25-13-16)29-19-10-11-26(14-19)21-12-18(8-7-17(21)15-27)28-22-5-3-2-4-20(22)24;2*1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-8-14(18)4-3-13(16)11-21;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-2-1-5(4-10)7(9)3-6;7-5-3-1-2-4-6(5)8;;;;/h2-9,12-13,19,27H,10-11,14-15H2,1H3;2-5,8-9,15,21H,6-7,10-11H2,1H3;2-5,8-9,11,15H,6-7,10H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-4H;1-4,8H;;1H;;/q;;;;;;;;+1;-1/t19-;2*15-;9-;;;;;;/m0000....../s1
InChIKeyQLLOAAGSOUKLKA-GUSYQYOSSA-N
MW1716.47 g/mol
LogP14.65
Rot. Bonds17

About CID 167676595

CID 167676595 (PubChem CID 167676595) has the molecular formula C80H84BBr3Cl3FN8NaO10 and a molecular weight of 1716.47 g/mol.

Molecular Properties

Compound NameCID 167676595
PubChem CID167676595
Molecular FormulaC80H84BBr3Cl3FN8NaO10
Molecular Weight1716.47 g/mol
Exact Mass1711.29
IUPAC Name—
SMILESCc1ccc(O[C@H]2CCN(c3cc(Br)ccc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Br)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Oc4ccccc4Cl)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=Cc1ccc(Br)cc1F.Oc1ccccc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C23H23ClN2O3.C17H19BrN2O2.C17H17BrN2O2.C10H14N2O.C7H4BrFO.C6H5ClO.B.ClH.Na.H/c1-16-6-9-23(25-13-16)29-19-10-11-26(14-19)21-12-18(8-7-17(21)15-27)28-22-5-3-2-4-20(22)24;2*1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-8-14(18)4-3-13(16)11-21;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-2-1-5(4-10)7(9)3-6;7-5-3-1-2-4-6(5)8;;;;/h2-9,12-13,19,27H,10-11,14-15H2,1H3;2-5,8-9,15,21H,6-7,10-11H2,1H3;2-5,8-9,11,15H,6-7,10H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-4H;1-4,8H;;1H;;/q;;;;;;;;+1;-1/t19-;2*15-;9-;;;;;;/m0000....../s1
InChIKeyQLLOAAGSOUKLKA-GUSYQYOSSA-N
XLogP14.65
TPSA214.29 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.47
LogP ≤ 514.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167676595?
The IUPAC name of CID 167676595 (CID 167676595) is not available.
What is the SMILES notation for CID 167676595?
The canonical SMILES for CID 167676595 is Cc1ccc(O[C@H]2CCN(c3cc(Br)ccc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Br)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cc(Oc4ccccc4Cl)ccc3CO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=Cc1ccc(Br)cc1F.Oc1ccccc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 167676595?
The InChIKey is QLLOAAGSOUKLKA-GUSYQYOSSA-N. The full InChI is InChI=1S/C23H23ClN2O3.C17H19BrN2O2.C17H17BrN2O2.C10H14N2O.C7H4BrFO.C6H5ClO.B.ClH.Na.H/c1-16-6-9-23(25-13-16)29-19-10-11-26(14-19)21-12-18(8-7-17(21)15-27)28-22-5-3-2-4-20(22)24;2*1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-8-14(18)4-3-13(16)11-21;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-2-1-5(4-10)7(9)3-6;7-5-3-1-2-4-6(5)8;;;;/h2-9,12-13,19,27H,10-11,14-15H2,1H3;2-5,8-9,15,21H,6-7,10-11H2,1H3;2-5,8-9,11,15H,6-7,10H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-4H;1-4,8H;;1H;;/q;;;;;;;;+1;-1/t19-;2*15-;9-;;;;;;/m0000....../s1.
What are the key properties of CID 167676595?
CID 167676595 has a molecular weight of 1716.47 g/mol, XLogP of 14.65, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167676595 is sourced from PubChem (CID 167676595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).