dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene

C38H43Cl2NOZr — CID 168786462

IUPACdichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
SMILESCC(C)(C)OCCCCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H18N.C15H25O.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;;;/h3-14H,1-2H3;7-8,11-12H,4-6,9-10,13H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyKPIJJYUENWUKOV-UHFFFAOYSA-L
MW691.90 g/mol
LogP11.88
Rot. Bonds8

About dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene

dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene (PubChem CID 168786462) has the molecular formula C38H43Cl2NOZr and a molecular weight of 691.90 g/mol. Its IUPAC name is dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Namedichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
PubChem CID168786462
Molecular FormulaC38H43Cl2NOZr
Molecular Weight691.90 g/mol
Exact Mass689.18
IUPAC Namedichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
SMILESCC(C)(C)OCCCCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H18N.C15H25O.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;;;/h3-14H,1-2H3;7-8,11-12H,4-6,9-10,13H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyKPIJJYUENWUKOV-UHFFFAOYSA-L
XLogP11.88
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The IUPAC name of dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene (CID 168786462) is dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene.
What is the SMILES notation for dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The canonical SMILES for dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene is CC(C)(C)OCCCCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The InChIKey is KPIJJYUENWUKOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18N.C15H25O.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;;;/h3-14H,1-2H3;7-8,11-12H,4-6,9-10,13H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene has a molecular weight of 691.90 g/mol, XLogP of 11.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole;2-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene is sourced from PubChem (CID 168786462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).