CID 58954229

C69H70N5O11Pt- — CID 58954229

IUPAC—
SMILESOc1c2cccc1-c1ccc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2cc1.[Pt].[c-]1c2cccc1-c1ccc(cn1)OCCOCCOCCOCCOCCOCCOCCOc1ccc-2nc1
InChIInChI=1S/C39H33N3O3.C30H37N2O8.Pt/c43-39-33-7-1-8-34(39)30-15-19-32(20-16-30)45-24-4-6-28-12-22-36(41-26-28)38-10-2-9-37(42-38)35-21-11-27(25-40-35)5-3-23-44-31-17-13-29(33)14-18-31;1-2-25-22-26(3-1)30-7-5-28(24-32-30)40-21-19-38-17-15-36-13-11-34-9-8-33-10-12-35-14-16-37-18-20-39-27-4-6-29(25)31-23-27;/h1-2,7-22,25-26,43H,3-6,23-24H2;1-7,23-24H,8-21H2;/q;-1;
InChIKeySBIJKRUIKVIUFI-UHFFFAOYSA-N
MW1340.42 g/mol
LogP12.06
Rot. Bonds

About CID 58954229

CID 58954229 (PubChem CID 58954229) has the molecular formula C69H70N5O11Pt- and a molecular weight of 1340.42 g/mol.

Molecular Properties

Compound NameCID 58954229
PubChem CID58954229
Molecular FormulaC69H70N5O11Pt-
Molecular Weight1340.42 g/mol
Exact Mass1339.47
IUPAC Name—
SMILESOc1c2cccc1-c1ccc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2cc1.[Pt].[c-]1c2cccc1-c1ccc(cn1)OCCOCCOCCOCCOCCOCCOCCOc1ccc-2nc1
InChIInChI=1S/C39H33N3O3.C30H37N2O8.Pt/c43-39-33-7-1-8-34(39)30-15-19-32(20-16-30)45-24-4-6-28-12-22-36(41-26-28)38-10-2-9-37(42-38)35-21-11-27(25-40-35)5-3-23-44-31-17-13-29(33)14-18-31;1-2-25-22-26(3-1)30-7-5-28(24-32-30)40-21-19-38-17-15-36-13-11-34-9-8-33-10-12-35-14-16-37-18-20-39-27-4-6-29(25)31-23-27;/h1-2,7-22,25-26,43H,3-6,23-24H2;1-7,23-24H,8-21H2;/q;-1;
InChIKeySBIJKRUIKVIUFI-UHFFFAOYSA-N
XLogP12.06
TPSA176.98 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.42
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 58954229?
The IUPAC name of CID 58954229 (CID 58954229) is not available.
What is the SMILES notation for CID 58954229?
The canonical SMILES for CID 58954229 is Oc1c2cccc1-c1ccc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2cc1.[Pt].[c-]1c2cccc1-c1ccc(cn1)OCCOCCOCCOCCOCCOCCOCCOc1ccc-2nc1.
What is the InChIKey of CID 58954229?
The InChIKey is SBIJKRUIKVIUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O3.C30H37N2O8.Pt/c43-39-33-7-1-8-34(39)30-15-19-32(20-16-30)45-24-4-6-28-12-22-36(41-26-28)38-10-2-9-37(42-38)35-21-11-27(25-40-35)5-3-23-44-31-17-13-29(33)14-18-31;1-2-25-22-26(3-1)30-7-5-28(24-32-30)40-21-19-38-17-15-36-13-11-34-9-8-33-10-12-35-14-16-37-18-20-39-27-4-6-29(25)31-23-27;/h1-2,7-22,25-26,43H,3-6,23-24H2;1-7,23-24H,8-21H2;/q;-1;.
What are the key properties of CID 58954229?
CID 58954229 has a molecular weight of 1340.42 g/mol, XLogP of 12.06, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58954229 is sourced from PubChem (CID 58954229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).