CID 164703969

C50H28N4OPd — CID 164703969

IUPAC—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5c(-c6ccccc6)ccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ccccc21
InChIInChI=1S/C50H28N4O.Pd/c1-4-13-31(14-5-1)36-27-28-51-50-45(36)41-21-12-20-40-39-26-24-35(30-44(39)54(50)48(40)41)55-34-23-25-37-38-19-10-11-22-43(38)53-47(33-17-8-3-9-18-33)46(32-15-6-2-7-16-32)52-49(53)42(37)29-34;/h1-28H;/q-2;+2
InChIKeyGNHUSAYFVUSFBN-UHFFFAOYSA-N
MW807.22 g/mol
LogP12.58
Rot. Bonds5

About CID 164703969

CID 164703969 (PubChem CID 164703969) has the molecular formula C50H28N4OPd and a molecular weight of 807.22 g/mol.

Molecular Properties

Compound NameCID 164703969
PubChem CID164703969
Molecular FormulaC50H28N4OPd
Molecular Weight807.22 g/mol
Exact Mass806.13
IUPAC Name—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5c(-c6ccccc6)ccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ccccc21
InChIInChI=1S/C50H28N4O.Pd/c1-4-13-31(14-5-1)36-27-28-51-50-45(36)41-21-12-20-40-39-26-24-35(30-44(39)54(50)48(40)41)55-34-23-25-37-38-19-10-11-22-43(38)53-47(33-17-8-3-9-18-33)46(32-15-6-2-7-16-32)52-49(53)42(37)29-34;/h1-28H;/q-2;+2
InChIKeyGNHUSAYFVUSFBN-UHFFFAOYSA-N
XLogP12.58
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.22
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 164704100
CID 164704100
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-2,3-diphenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164703973
CID 164704152
CID 164704152
CID 163785599
CID 163785599
CID 164703846
CID 164703846
CID 154610877
CID 154610877
CID 170672584
CID 170672584
CID 164704052
CID 164704052
6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 163966434
CID 164704085
CID 164704085
CID 154610649
CID 154610649
CID 162487015
CID 162487015

Frequently Asked Questions

What is the IUPAC name of CID 164703969?
The IUPAC name of CID 164703969 (CID 164703969) is not available.
What is the SMILES notation for CID 164703969?
The canonical SMILES for CID 164703969 is [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5c(-c6ccccc6)ccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ccccc21.
What is the InChIKey of CID 164703969?
The InChIKey is GNHUSAYFVUSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O.Pd/c1-4-13-31(14-5-1)36-27-28-51-50-45(36)41-21-12-20-40-39-26-24-35(30-44(39)54(50)48(40)41)55-34-23-25-37-38-19-10-11-22-43(38)53-47(33-17-8-3-9-18-33)46(32-15-6-2-7-16-32)52-49(53)42(37)29-34;/h1-28H;/q-2;+2.
What are the key properties of CID 164703969?
CID 164703969 has a molecular weight of 807.22 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164703969 is sourced from PubChem (CID 164703969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).