CID 165374956

C52H43N4OPd-3 — CID 165374956

IUPAC—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3C3(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)c3cccc1c32.[Pd]
InChIInChI=1S/C52H43N4O.Pd/c1-50(2,3)32-18-22-36-37-23-19-33(51(4,5)6)28-43(37)52(42(36)27-32)40-25-21-35(30-47(40)55-31-54(7)45-16-12-14-41(52)49(45)55)57-34-20-24-39-38-13-8-9-15-44(38)56(46(39)29-34)48-17-10-11-26-53-48;/h8-28,31H,1-7H3;/q-3;
InChIKeyFXVBYMVCDISTRW-UHFFFAOYSA-N
MW846.36 g/mol
LogP12.55
Rot. Bonds3

About CID 165374956

CID 165374956 (PubChem CID 165374956) has the molecular formula C52H43N4OPd-3 and a molecular weight of 846.36 g/mol.

Molecular Properties

Compound NameCID 165374956
PubChem CID165374956
Molecular FormulaC52H43N4OPd-3
Molecular Weight846.36 g/mol
Exact Mass845.25
IUPAC Name—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3C3(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)c3cccc1c32.[Pd]
InChIInChI=1S/C52H43N4O.Pd/c1-50(2,3)32-18-22-36-37-23-19-33(51(4,5)6)28-43(37)52(42(36)27-32)40-25-21-35(30-47(40)55-31-54(7)45-16-12-14-41(52)49(45)55)57-34-20-24-39-38-13-8-9-15-44(38)56(46(39)29-34)48-17-10-11-26-53-48;/h8-28,31H,1-7H3;/q-3;
InChIKeyFXVBYMVCDISTRW-UHFFFAOYSA-N
XLogP12.55
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.36
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 165375073
CID 165375073
CID 165375144
CID 165375144
CID 165374774
CID 165374774
CID 165375161
CID 165375161
CID 165374844
CID 165374844
CID 165375274
CID 165375274
CID 155616486
CID 155616486
CID 165374942
CID 165374942
CID 155616633
CID 155616633
CID 165374944
CID 165374944
CID 155616712
CID 155616712
CID 165374962
CID 165374962

Frequently Asked Questions

What is the IUPAC name of CID 165374956?
The IUPAC name of CID 165374956 (CID 165374956) is not available.
What is the SMILES notation for CID 165374956?
The canonical SMILES for CID 165374956 is CN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3C3(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)c3cccc1c32.[Pd].
What is the InChIKey of CID 165374956?
The InChIKey is FXVBYMVCDISTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N4O.Pd/c1-50(2,3)32-18-22-36-37-23-19-33(51(4,5)6)28-43(37)52(42(36)27-32)40-25-21-35(30-47(40)55-31-54(7)45-16-12-14-41(52)49(45)55)57-34-20-24-39-38-13-8-9-15-44(38)56(46(39)29-34)48-17-10-11-26-53-48;/h8-28,31H,1-7H3;/q-3;.
What are the key properties of CID 165374956?
CID 165374956 has a molecular weight of 846.36 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374956 is sourced from PubChem (CID 165374956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).