CID 162407753

C41H41F6N8O6PRu — CID 162407753

IUPAC—
SMILESCCCCCCCCn1nn[c-]c1-c1cccc(-c2ccccn2)n1.COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/C21H17N3O6.C20H24N5.F6P.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-9-15-25-20(16-22-24-25)19-13-10-12-18(23-19)17-11-7-8-14-21-17;1-7(2,3,4,5)6;/h4-11H,1-3H3;7-8,10-14H,2-6,9,15H2,1H3;;/q;2*-1;+2
InChIKeyVWAQNLBXJIQRTO-UHFFFAOYSA-N
MW987.86 g/mol
LogP10.51
Rot. Bonds14

About CID 162407753

CID 162407753 (PubChem CID 162407753) has the molecular formula C41H41F6N8O6PRu and a molecular weight of 987.86 g/mol.

Molecular Properties

Compound NameCID 162407753
PubChem CID162407753
Molecular FormulaC41H41F6N8O6PRu
Molecular Weight987.86 g/mol
Exact Mass988.18
IUPAC Name—
SMILESCCCCCCCCn1nn[c-]c1-c1cccc(-c2ccccn2)n1.COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/C21H17N3O6.C20H24N5.F6P.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-9-15-25-20(16-22-24-25)19-13-10-12-18(23-19)17-11-7-8-14-21-17;1-7(2,3,4,5)6;/h4-11H,1-3H3;7-8,10-14H,2-6,9,15H2,1H3;;/q;2*-1;+2
InChIKeyVWAQNLBXJIQRTO-UHFFFAOYSA-N
XLogP10.51
TPSA174.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.86
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162407753?
The IUPAC name of CID 162407753 (CID 162407753) is not available.
What is the SMILES notation for CID 162407753?
The canonical SMILES for CID 162407753 is CCCCCCCCn1nn[c-]c1-c1cccc(-c2ccccn2)n1.COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[Ru+2].
What is the InChIKey of CID 162407753?
The InChIKey is VWAQNLBXJIQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6.C20H24N5.F6P.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-9-15-25-20(16-22-24-25)19-13-10-12-18(23-19)17-11-7-8-14-21-17;1-7(2,3,4,5)6;/h4-11H,1-3H3;7-8,10-14H,2-6,9,15H2,1H3;;/q;2*-1;+2.
What are the key properties of CID 162407753?
CID 162407753 has a molecular weight of 987.86 g/mol, XLogP of 10.51, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162407753 is sourced from PubChem (CID 162407753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).