CID 158457678

C41H29Al2F5N6O2Pt — CID 158457678

IUPAC—
SMILESCC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[2H]c1nc2c(O[AlH])c([2H])c([2H])c([2H])c2c([2H])c1[2H].[AlH]Oc1cccc2cccnc12.[Pt+2]
InChIInChI=1S/C23H15F5N4.2C9H7NO.2Al.Pt.2H/c1-22(2,18-6-3-5-17(29-18)15-10-9-14(24)13-16(15)25)19-7-4-8-21(30-19)32-12-11-20(31-32)23(26,27)28;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h3-9,11,13H,1-2H3;2*1-6,11H;;;;;/q-2;;;2*+1;+2;;/p-2/i;1D,2D,3D,4D,5D,6D;;;;;;
InChIKeyXQXDTVBRGHJJSU-LSGLUJFVSA-L
MW987.79 g/mol
LogP8.41
Rot. Bonds6

About CID 158457678

CID 158457678 (PubChem CID 158457678) has the molecular formula C41H29Al2F5N6O2Pt and a molecular weight of 987.79 g/mol.

Molecular Properties

Compound NameCID 158457678
PubChem CID158457678
Molecular FormulaC41H29Al2F5N6O2Pt
Molecular Weight987.79 g/mol
Exact Mass987.19
IUPAC Name—
SMILESCC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[2H]c1nc2c(O[AlH])c([2H])c([2H])c([2H])c2c([2H])c1[2H].[AlH]Oc1cccc2cccnc12.[Pt+2]
InChIInChI=1S/C23H15F5N4.2C9H7NO.2Al.Pt.2H/c1-22(2,18-6-3-5-17(29-18)15-10-9-14(24)13-16(15)25)19-7-4-8-21(30-19)32-12-11-20(31-32)23(26,27)28;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h3-9,11,13H,1-2H3;2*1-6,11H;;;;;/q-2;;;2*+1;+2;;/p-2/i;1D,2D,3D,4D,5D,6D;;;;;;
InChIKeyXQXDTVBRGHJJSU-LSGLUJFVSA-L
XLogP8.41
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.79
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158457678?
The IUPAC name of CID 158457678 (CID 158457678) is not available.
What is the SMILES notation for CID 158457678?
The canonical SMILES for CID 158457678 is CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[2H]c1nc2c(O[AlH])c([2H])c([2H])c([2H])c2c([2H])c1[2H].[AlH]Oc1cccc2cccnc12.[Pt+2].
What is the InChIKey of CID 158457678?
The InChIKey is XQXDTVBRGHJJSU-LSGLUJFVSA-L. The full InChI is InChI=1S/C23H15F5N4.2C9H7NO.2Al.Pt.2H/c1-22(2,18-6-3-5-17(29-18)15-10-9-14(24)13-16(15)25)19-7-4-8-21(30-19)32-12-11-20(31-32)23(26,27)28;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h3-9,11,13H,1-2H3;2*1-6,11H;;;;;/q-2;;;2*+1;+2;;/p-2/i;1D,2D,3D,4D,5D,6D;;;;;;.
What are the key properties of CID 158457678?
CID 158457678 has a molecular weight of 987.79 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158457678 is sourced from PubChem (CID 158457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).