dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane

C48H61Cl2NOSiZr — CID 168786520

IUPACdichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
SMILESCc1c(C)c(C)[c-]([Si](C)(CCCCCCOC(C)(C)C)[c-]2c(C(C)C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)c4c(cc32)CCC4)c1C.Cl[Zr+2]Cl
InChIInChI=1S/C48H61NOSi.2ClH.Zr/c1-30(2)39-29-41-42(47(39)51(11,46-33(5)31(3)32(4)34(46)6)26-17-13-12-16-25-50-48(7,8)9)27-35-19-18-21-37(35)45(41)36-23-24-44-40(28-36)38-20-14-15-22-43(38)49(44)10;;;/h14-15,20,22-24,27-30H,12-13,16-19,21,25-26H2,1-11H3;2*1H;/q-2;;;+4/p-2
InChIKeyVVBSGMSDRKYVCD-UHFFFAOYSA-L
MW858.24 g/mol
LogP13.38
Rot. Bonds11

About dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane

dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane (PubChem CID 168786520) has the molecular formula C48H61Cl2NOSiZr and a molecular weight of 858.24 g/mol. Its IUPAC name is dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane.

Molecular Properties

Compound Namedichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
PubChem CID168786520
Molecular FormulaC48H61Cl2NOSiZr
Molecular Weight858.24 g/mol
Exact Mass855.29
IUPAC Namedichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
SMILESCc1c(C)c(C)[c-]([Si](C)(CCCCCCOC(C)(C)C)[c-]2c(C(C)C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)c4c(cc32)CCC4)c1C.Cl[Zr+2]Cl
InChIInChI=1S/C48H61NOSi.2ClH.Zr/c1-30(2)39-29-41-42(47(39)51(11,46-33(5)31(3)32(4)34(46)6)26-17-13-12-16-25-50-48(7,8)9)27-35-19-18-21-37(35)45(41)36-23-24-44-40(28-36)38-20-14-15-22-43(38)49(44)10;;;/h14-15,20,22-24,27-30H,12-13,16-19,21,25-26H2,1-11H3;2*1H;/q-2;;;+4/p-2
InChIKeyVVBSGMSDRKYVCD-UHFFFAOYSA-L
XLogP13.38
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.24
LogP ≤ 513.38
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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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The IUPAC name of dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane (CID 168786520) is dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane.
What is the SMILES notation for dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The canonical SMILES for dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane is Cc1c(C)c(C)[c-]([Si](C)(CCCCCCOC(C)(C)C)[c-]2c(C(C)C)cc3c(-c4ccc5c(c4)c4ccccc4n5C)c4c(cc32)CCC4)c1C.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The InChIKey is VVBSGMSDRKYVCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H61NOSi.2ClH.Zr/c1-30(2)39-29-41-42(47(39)51(11,46-33(5)31(3)32(4)34(46)6)26-17-13-12-16-25-50-48(7,8)9)27-35-19-18-21-37(35)45(41)36-23-24-44-40(28-36)38-20-14-15-22-43(38)49(44)10;;;/h14-15,20,22-24,27-30H,12-13,16-19,21,25-26H2,1-11H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane has a molecular weight of 858.24 g/mol, XLogP of 13.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);methyl-[4-(9-methylcarbazol-3-yl)-2-propan-2-yl-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane is sourced from PubChem (CID 168786520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).