2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)

C34H33NZr — CID 87863236

IUPAC2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)
SMILESCC1=[C-]CC=C1C.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3cccc3)cc2c1
InChIInChI=1S/C14H14.C13H10N.C7H9.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;/h1-10H,11-12H2;1-10H;4H,3H2,1-2H3;/q;2*-1;+2
InChIKeyXSGZGJNWZIZOID-UHFFFAOYSA-N
MW546.87 g/mol
LogP8.90
Rot. Bonds4

About 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)

2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+) (PubChem CID 87863236) has the molecular formula C34H33NZr and a molecular weight of 546.87 g/mol. Its IUPAC name is 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+).

Molecular Properties

Compound Name2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)
PubChem CID87863236
Molecular FormulaC34H33NZr
Molecular Weight546.87 g/mol
Exact Mass545.17
IUPAC Name2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)
SMILESCC1=[C-]CC=C1C.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3cccc3)cc2c1
InChIInChI=1S/C14H14.C13H10N.C7H9.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;/h1-10H,11-12H2;1-10H;4H,3H2,1-2H3;/q;2*-1;+2
InChIKeyXSGZGJNWZIZOID-UHFFFAOYSA-N
XLogP8.90
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(9h-Fluoren-9-ylidenemethyl)pyridine
CID 256446
(3-Pyridylmethylene)indane 37a
CID 6539819
1H-Indole, 1-(phenylmethyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 563919
1-Methyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10474937
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
2-Fluoren-9-ylidenemethyl-pyridine
CID 256447
4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperidine
CID 10495652
4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-1,2,3,6-tetrahydro-pyridine
CID 10543298
(3R,4S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
CID 137641587
1-Methyl-N,N-dibenzyl-tryptamine
CID 19789768
Jwh-175
CID 56603534
1-methyl-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole
CID 17502655

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)?
The IUPAC name of 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+) (CID 87863236) is 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+).
What is the SMILES notation for 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)?
The canonical SMILES for 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+) is CC1=[C-]CC=C1C.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3cccc3)cc2c1.
What is the InChIKey of 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)?
The InChIKey is XSGZGJNWZIZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C13H10N.C7H9.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;/h1-10H,11-12H2;1-10H;4H,3H2,1-2H3;/q;2*-1;+2.
What are the key properties of 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+)?
2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+) has a molecular weight of 546.87 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)pyrrole;2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87863236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).