chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline

C35H35ClN2OPd — CID 139262831

IUPACchloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline
SMILESCOc1cc[c-]c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Cl[Pd+]
InChIInChI=1S/C35H35N2O.ClH.Pd/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;;/h8-12,14-22H,1-7H3;1H;/q-1;;+2/p-1
InChIKeyUQKKWYHHDDOBRT-UHFFFAOYSA-M
MW641.55 g/mol
LogP9.72
Rot. Bonds4

About chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline

chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline (PubChem CID 139262831) has the molecular formula C35H35ClN2OPd and a molecular weight of 641.55 g/mol. Its IUPAC name is chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Namechloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline
PubChem CID139262831
Molecular FormulaC35H35ClN2OPd
Molecular Weight641.55 g/mol
Exact Mass640.15
IUPAC Namechloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline
SMILESCOc1cc[c-]c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Cl[Pd+]
InChIInChI=1S/C35H35N2O.ClH.Pd/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;;/h8-12,14-22H,1-7H3;1H;/q-1;;+2/p-1
InChIKeyUQKKWYHHDDOBRT-UHFFFAOYSA-M
XLogP9.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.55
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Phenyl-3-pyridin-2-yl-isoquinoline
CID 355189
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
8-Methyl-1-(8-methylisoquinolin-1-yl)isoquinoline
CID 15264481
1-Naphthalen-1-yl-3-pyridin-2-ylisoquinoline
CID 15488689
1,1'-(1,3-Phenylene)diisoquinoline
CID 21024819
3-(4-(3,5-Di-t-butylphenyl)-6-phenylpyridin-2-yl)isoquinoline
CID 59615524
3-(4-(3,5-Di-t-butylphenyl)-6-(naphthalen-2-yl)pyridin-2-yl)isoquinoline
CID 59863406
4-[3-[3,5-Bis(4-tert-butylphenyl)cyclohexa-1,5-dien-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline;iridium
CID 59512855
3-[4-(3,5-Ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]isoquinoline
CID 59615521
3-[4-(3,5-Ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline
CID 59615528
3-[4-(3,5-Ditert-butylphenyl)-6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline
CID 59615535
13,14-Diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene
CID 123615563

Frequently Asked Questions

What is the IUPAC name of chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline?
The IUPAC name of chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline (CID 139262831) is chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline?
The canonical SMILES for chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline is COc1cc[c-]c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Cl[Pd+].
What is the InChIKey of chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline?
The InChIKey is UQKKWYHHDDOBRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N2O.ClH.Pd/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;;/h8-12,14-22H,1-7H3;1H;/q-1;;+2/p-1.
What are the key properties of chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline?
chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline has a molecular weight of 641.55 g/mol, XLogP of 9.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 139262831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).