CID 158781987

C62H83BClF9N8NaO5 — CID 158781987

IUPAC—
SMILESCC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1=O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+]
InChIInChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H11NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5,7H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1
InChIKeyOJWPNACZYSTNOR-FREOUXNWSA-N
MW1260.63 g/mol
LogP8.52
Rot. Bonds6

About CID 158781987

CID 158781987 (PubChem CID 158781987) has the molecular formula C62H83BClF9N8NaO5 and a molecular weight of 1260.63 g/mol.

Molecular Properties

Compound NameCID 158781987
PubChem CID158781987
Molecular FormulaC62H83BClF9N8NaO5
Molecular Weight1260.63 g/mol
Exact Mass1259.60
IUPAC Name—
SMILESCC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1=O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+]
InChIInChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H11NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5,7H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1
InChIKeyOJWPNACZYSTNOR-FREOUXNWSA-N
XLogP8.52
TPSA158.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.63
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158781987?
The IUPAC name of CID 158781987 (CID 158781987) is not available.
What is the SMILES notation for CID 158781987?
The canonical SMILES for CID 158781987 is CC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1=O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+].
What is the InChIKey of CID 158781987?
The InChIKey is OJWPNACZYSTNOR-FREOUXNWSA-N. The full InChI is InChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H11NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5,7H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1.
What are the key properties of CID 158781987?
CID 158781987 has a molecular weight of 1260.63 g/mol, XLogP of 8.52, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158781987 is sourced from PubChem (CID 158781987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).