bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)

C40H40N6Pt — CID 139141768

IUPACbis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.[Pt+2]
InChIInChI=1S/2C20H20N3.Pt/c2*1-19(2)14-8-9-20(19,3)18-16(14)17(22-23-18)15-10-12-6-4-5-7-13(12)11-21-15;/h2*4-7,10-11,14H,8-9H2,1-3H3;/q2*-1;+2/t2*14-,20+;/m11./s1
InChIKeyIDGSLMUCWHNAQK-JYKNVBACSA-N
MW799.88 g/mol
LogP8.86
Rot. Bonds2

About bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)

bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+) (PubChem CID 139141768) has the molecular formula C40H40N6Pt and a molecular weight of 799.88 g/mol. Its IUPAC name is bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+).

Molecular Properties

Compound Namebis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)
PubChem CID139141768
Molecular FormulaC40H40N6Pt
Molecular Weight799.88 g/mol
Exact Mass799.30
IUPAC Namebis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.[Pt+2]
InChIInChI=1S/2C20H20N3.Pt/c2*1-19(2)14-8-9-20(19,3)18-16(14)17(22-23-18)15-10-12-6-4-5-7-13(12)11-21-15;/h2*4-7,10-11,14H,8-9H2,1-3H3;/q2*-1;+2/t2*14-,20+;/m11./s1
InChIKeyIDGSLMUCWHNAQK-JYKNVBACSA-N
XLogP8.86
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.88
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
1-(3-Fluoropyrazol-1-id-5-yl)isoquinoline;bis(methyl(diphenyl)phosphanium);ruthenium(2+);1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline
CID 145733660
3-Methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;platinum(2+);4-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine
CID 147381409
Platinum(2+);bis(1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)
CID 153474933
Osmium(2+);bis(phenyl-di(propan-2-yl)phosphanium);bis(1-[4-phenyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]-6-propan-2-ylisoquinoline)
CID 155769383
1-(3-Tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine
CID 156661714
3-Methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;platinum(2+);5-(2,4,6-trimethylphenyl)-2-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine
CID 157079930
Bis(5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);bis(2-(5-methylpyrazol-2-id-3-yl)pyrazine);pentakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157338624
Bis(5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);bis(5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene)
CID 157648570
Bis(5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(2-(5-methylpyrazol-2-id-3-yl)pyrazine);tetrakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157658488
Bis(5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene)
CID 157696244

Frequently Asked Questions

What is the IUPAC name of bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)?
The IUPAC name of bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+) (CID 139141768) is bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+).
What is the SMILES notation for bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)?
The canonical SMILES for bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+) is CC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1n[n-]c(-c3cc4ccccc4cn3)c12.[Pt+2].
What is the InChIKey of bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)?
The InChIKey is IDGSLMUCWHNAQK-JYKNVBACSA-N. The full InChI is InChI=1S/2C20H20N3.Pt/c2*1-19(2)14-8-9-20(19,3)18-16(14)17(22-23-18)15-10-12-6-4-5-7-13(12)11-21-15;/h2*4-7,10-11,14H,8-9H2,1-3H3;/q2*-1;+2/t2*14-,20+;/m11./s1.
What are the key properties of bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+)?
bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+) has a molecular weight of 799.88 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,7S)-5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene);platinum(2+) is sourced from PubChem (CID 139141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).