dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane

C54H52Cl2N2SiZr — CID 168786639

IUPACdichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane
SMILESCCCCCCc1c(C)[c-]([Si](C)(C)[c-]2c(C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)cccc32)c2cccc(-c3ccc4c(c3)c3ccccc3n4C)c12.Cl[Zr+2]Cl
InChIInChI=1S/C54H52N2Si.2ClH.Zr/c1-8-9-10-11-18-38-35(3)54(44-24-17-22-40(52(38)44)37-28-30-51-47(33-37)42-20-13-15-26-49(42)56(51)5)57(6,7)53-34(2)31-45-39(21-16-23-43(45)53)36-27-29-50-46(32-36)41-19-12-14-25-48(41)55(50)4;;;/h12-17,19-33H,8-11,18H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyWXGKKKMEQVRTGM-UHFFFAOYSA-L
MW919.24 g/mol
LogP14.99
Rot. Bonds9

About dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane

dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane (PubChem CID 168786639) has the molecular formula C54H52Cl2N2SiZr and a molecular weight of 919.24 g/mol. Its IUPAC name is dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane.

Molecular Properties

Compound Namedichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane
PubChem CID168786639
Molecular FormulaC54H52Cl2N2SiZr
Molecular Weight919.24 g/mol
Exact Mass916.23
IUPAC Namedichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane
SMILESCCCCCCc1c(C)[c-]([Si](C)(C)[c-]2c(C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)cccc32)c2cccc(-c3ccc4c(c3)c3ccccc3n4C)c12.Cl[Zr+2]Cl
InChIInChI=1S/C54H52N2Si.2ClH.Zr/c1-8-9-10-11-18-38-35(3)54(44-24-17-22-40(52(38)44)37-28-30-51-47(33-37)42-20-13-15-26-49(42)56(51)5)57(6,7)53-34(2)31-45-39(21-16-23-43(45)53)36-27-29-50-46(32-36)41-19-12-14-25-48(41)55(50)4;;;/h12-17,19-33H,8-11,18H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyWXGKKKMEQVRTGM-UHFFFAOYSA-L
XLogP14.99
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.24
LogP ≤ 514.99
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dichlorozirconium(2+);dimethyl-bis[2-methyl-4-(9-methylcarbazol-1-yl)inden-1-id-1-yl]silane
CID 168786514
dichlorozirconium(2+);fluoren-9-id-9-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
CID 168786516
dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane
CID 168786523
carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)
CID 168786587
[4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
CID 168786629
2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
CID 168786497
dichlorozirconium(2+);bis(9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole)
CID 168786533
3-dibenzofuran-1-yl-9-methylcarbazole
CID 137388254
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
5-methyl-3-octylpyrido[4,3-b]indole
CID 11426410
9-methyl-2-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-(9-methylcarbazol-3-yl)carbazole;9-methyl-3-(9-methylcarbazol-4-yl)carbazole;9-methyl-4-(9-methylcarbazol-4-yl)carbazole;9-methyl-3-[4-(9-methylcarbazol-3-yl)phenyl]carbazole
CID 159041111
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane?
The IUPAC name of dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane (CID 168786639) is dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane.
What is the SMILES notation for dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane?
The canonical SMILES for dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane is CCCCCCc1c(C)[c-]([Si](C)(C)[c-]2c(C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)cccc32)c2cccc(-c3ccc4c(c3)c3ccccc3n4C)c12.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane?
The InChIKey is WXGKKKMEQVRTGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H52N2Si.2ClH.Zr/c1-8-9-10-11-18-38-35(3)54(44-24-17-22-40(52(38)44)37-28-30-51-47(33-37)42-20-13-15-26-49(42)56(51)5)57(6,7)53-34(2)31-45-39(21-16-23-43(45)53)36-27-29-50-46(32-36)41-19-12-14-25-48(41)55(50)4;;;/h12-17,19-33H,8-11,18H2,1-7H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane?
dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane has a molecular weight of 919.24 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);[3-hexyl-2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-dimethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]silane is sourced from PubChem (CID 168786639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).