1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)

C33H24N2O2Pt — CID 58640796

IUPAC1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
SMILESCOc1cc(Cc2[c-]c(-c3nccc4ccccc34)cc(OC)c2)[c-]c(-c2nccc3ccccc23)c1.[Pt+2]
InChIInChI=1S/C33H24N2O2.Pt/c1-36-28-18-22(16-26(20-28)32-30-9-5-3-7-24(30)11-13-34-32)15-23-17-27(21-29(19-23)37-2)33-31-10-6-4-8-25(31)12-14-35-33;/h3-14,18-21H,15H2,1-2H3;/q-2;+2
InChIKeyYUPLRECVXMIBCB-UHFFFAOYSA-N
MW675.65 g/mol
LogP7.32
Rot. Bonds6

About 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)

1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+) (PubChem CID 58640796) has the molecular formula C33H24N2O2Pt and a molecular weight of 675.65 g/mol. Its IUPAC name is 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+).

Molecular Properties

Compound Name1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
PubChem CID58640796
Molecular FormulaC33H24N2O2Pt
Molecular Weight675.65 g/mol
Exact Mass675.15
IUPAC Name1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
SMILESCOc1cc(Cc2[c-]c(-c3nccc4ccccc34)cc(OC)c2)[c-]c(-c2nccc3ccccc23)c1.[Pt+2]
InChIInChI=1S/C33H24N2O2.Pt/c1-36-28-18-22(16-26(20-28)32-30-9-5-3-7-24(30)11-13-34-32)15-23-17-27(21-29(19-23)37-2)33-31-10-6-4-8-25(31)12-14-35-33;/h3-14,18-21H,15H2,1-2H3;/q-2;+2
InChIKeyYUPLRECVXMIBCB-UHFFFAOYSA-N
XLogP7.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
CID 59522725
CID 59522725
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
CID 59859345
bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639322
2-(4-Fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;bis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 160067352
bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459273
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-[3-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridin-7-yl]benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridine;platinum(2+)
CID 168123916
7-[3-tert-butyl-5-[[4-(4-tert-butyl-2-pyridinyl)-3H-dibenzoselenophen-3-id-2-yl]oxy]benzene-6-id-1-yl]-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridine;platinum(2+)
CID 168123968
CID 139092319
CID 139092319
Chloropalladium(1+);3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxybenzene-6-id-1-yl)-2-pyridinyl]isoquinoline
CID 139262831
Iridium;bis(1-phenylisoquinoline)
CID 20747770
1-(4-Fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)
CID 20749487

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)?
The IUPAC name of 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+) (CID 58640796) is 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+).
What is the SMILES notation for 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)?
The canonical SMILES for 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+) is COc1cc(Cc2[c-]c(-c3nccc4ccccc34)cc(OC)c2)[c-]c(-c2nccc3ccccc23)c1.[Pt+2].
What is the InChIKey of 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)?
The InChIKey is YUPLRECVXMIBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O2.Pt/c1-36-28-18-22(16-26(20-28)32-30-9-5-3-7-24(30)11-13-34-32)15-23-17-27(21-29(19-23)37-2)33-31-10-6-4-8-25(31)12-14-35-33;/h3-14,18-21H,15H2,1-2H3;/q-2;+2.
What are the key properties of 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)?
1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+) has a molecular weight of 675.65 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+) is sourced from PubChem (CID 58640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).