CID 160648206

C52H40B2F12N8O4P2Pt — CID 160648206

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pt+4]
InChIInChI=1S/C26H21BN4O2.C26H19BN4O2.2F6P.Pt/c2*1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27;2*1-7(2,3,4,5)6;/h3-17H,1-2H3;3-13,16-17H,1-2H3;;;/q+2;-4;2*-1;+4
InChIKeyUEOJQMXZKXQHJK-UHFFFAOYSA-N
MW1347.57 g/mol
LogP11.11
Rot. Bonds4

About CID 160648206

CID 160648206 (PubChem CID 160648206) has the molecular formula C52H40B2F12N8O4P2Pt and a molecular weight of 1347.57 g/mol.

Molecular Properties

Compound NameCID 160648206
PubChem CID160648206
Molecular FormulaC52H40B2F12N8O4P2Pt
Molecular Weight1347.57 g/mol
Exact Mass1347.23
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pt+4]
InChIInChI=1S/C26H21BN4O2.C26H19BN4O2.2F6P.Pt/c2*1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27;2*1-7(2,3,4,5)6;/h3-17H,1-2H3;3-13,16-17H,1-2H3;;;/q+2;-4;2*-1;+4
InChIKeyUEOJQMXZKXQHJK-UHFFFAOYSA-N
XLogP11.11
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.57
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160648206?
The IUPAC name of CID 160648206 (CID 160648206) is not available.
What is the SMILES notation for CID 160648206?
The canonical SMILES for CID 160648206 is CN1C=CN(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(N3C=CN(C)[CH-]3)ccc2O4)[CH-]1.C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4cccc(c42)O3)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pt+4].
What is the InChIKey of CID 160648206?
The InChIKey is UEOJQMXZKXQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BN4O2.C26H19BN4O2.2F6P.Pt/c2*1-28-10-12-30(16-28)18-6-8-22-20(14-18)27-21-15-19(31-13-11-29(2)17-31)7-9-23(21)33-25-5-3-4-24(32-22)26(25)27;2*1-7(2,3,4,5)6;/h3-17H,1-2H3;3-13,16-17H,1-2H3;;;/q+2;-4;2*-1;+4.
What are the key properties of CID 160648206?
CID 160648206 has a molecular weight of 1347.57 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160648206 is sourced from PubChem (CID 160648206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).