5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)

C38H36N2Pt — CID 139246985

IUPAC5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)
SMILESCC1(C)C2Cc3cc(-c4[c-]c(-c5cc6c(cn5)C5CC(C6)C5(C)C)ccc4)ncc3C1C2.[C-]#Cc1ccccc1.[Pt+2]
InChIInChI=1S/C30H31N2.C8H5.Pt/c1-29(2)21-9-19-11-27(31-15-23(19)25(29)13-21)17-6-5-7-18(8-17)28-12-20-10-22-14-26(30(22,3)4)24(20)16-32-28;1-2-8-6-4-3-5-7-8;/h5-7,11-12,15-16,21-22,25-26H,9-10,13-14H2,1-4H3;3-7H;/q2*-1;+2
InChIKeyLVBHTOMRUBOFAP-UHFFFAOYSA-N
MW715.80 g/mol
LogP8.60
Rot. Bonds2

About 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)

5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) (PubChem CID 139246985) has the molecular formula C38H36N2Pt and a molecular weight of 715.80 g/mol. Its IUPAC name is 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+).

Molecular Properties

Compound Name5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)
PubChem CID139246985
Molecular FormulaC38H36N2Pt
Molecular Weight715.80 g/mol
Exact Mass715.25
IUPAC Name5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)
SMILESCC1(C)C2Cc3cc(-c4[c-]c(-c5cc6c(cn5)C5CC(C6)C5(C)C)ccc4)ncc3C1C2.[C-]#Cc1ccccc1.[Pt+2]
InChIInChI=1S/C30H31N2.C8H5.Pt/c1-29(2)21-9-19-11-27(31-15-23(19)25(29)13-21)17-6-5-7-18(8-17)28-12-20-10-22-14-26(30(22,3)4)24(20)16-32-28;1-2-8-6-4-3-5-7-8;/h5-7,11-12,15-16,21-22,25-26H,9-10,13-14H2,1-4H3;3-7H;/q2*-1;+2
InChIKeyLVBHTOMRUBOFAP-UHFFFAOYSA-N
XLogP8.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)?
The IUPAC name of 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) (CID 139246985) is 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+).
What is the SMILES notation for 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)?
The canonical SMILES for 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) is CC1(C)C2Cc3cc(-c4[c-]c(-c5cc6c(cn5)C5CC(C6)C5(C)C)ccc4)ncc3C1C2.[C-]#Cc1ccccc1.[Pt+2].
What is the InChIKey of 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)?
The InChIKey is LVBHTOMRUBOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2.C8H5.Pt/c1-29(2)21-9-19-11-27(31-15-23(19)25(29)13-21)17-6-5-7-18(8-17)28-12-20-10-22-14-26(30(22,3)4)24(20)16-32-28;1-2-8-6-4-3-5-7-8;/h5-7,11-12,15-16,21-22,25-26H,9-10,13-14H2,1-4H3;3-7H;/q2*-1;+2.
What are the key properties of 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)?
5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) has a molecular weight of 715.80 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+) is sourced from PubChem (CID 139246985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).