dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)

C84H96Cl2O4Si4Zr-4 — CID 87935102

IUPACdichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)
SMILESCc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cl[Zr]Cl
InChIInChI=1S/2C42H48O2Si2.2ClH.Zr/c2*1-28-26-39-35(31-18-22-33(23-19-31)43-45(4,5)6)14-10-12-16-37(39)41(28)30(3)42-29(2)27-40-36(15-11-13-17-38(40)42)32-20-24-34(25-21-32)44-46(7,8)9;;;/h2*10-27,30,35-36H,1-9H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyNLTXMUVPTVFOHE-UHFFFAOYSA-L
MW1444.16 g/mol
LogP24.88
Rot. Bonds16

About dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)

dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane) (PubChem CID 87935102) has the molecular formula C84H96Cl2O4Si4Zr-4 and a molecular weight of 1444.16 g/mol. Its IUPAC name is dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane).

Molecular Properties

Compound Namedichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)
PubChem CID87935102
Molecular FormulaC84H96Cl2O4Si4Zr-4
Molecular Weight1444.16 g/mol
Exact Mass1440.48
IUPAC Namedichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)
SMILESCc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cl[Zr]Cl
InChIInChI=1S/2C42H48O2Si2.2ClH.Zr/c2*1-28-26-39-35(31-18-22-33(23-19-31)43-45(4,5)6)14-10-12-16-37(39)41(28)30(3)42-29(2)27-40-36(15-11-13-17-38(40)42)32-20-24-34(25-21-32)44-46(7,8)9;;;/h2*10-27,30,35-36H,1-9H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyNLTXMUVPTVFOHE-UHFFFAOYSA-L
XLogP24.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.16
LogP ≤ 524.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)?
The IUPAC name of dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane) (CID 87935102) is dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane).
What is the SMILES notation for dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)?
The canonical SMILES for dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane) is Cc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cc1cc2c([c-]1C(C)[c-]1c(C)cc3c1C=CC=CC3c1ccc(O[Si](C)(C)C)cc1)C=CC=CC2c1ccc(O[Si](C)(C)C)cc1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)?
The InChIKey is NLTXMUVPTVFOHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C42H48O2Si2.2ClH.Zr/c2*1-28-26-39-35(31-18-22-33(23-19-31)43-45(4,5)6)14-10-12-16-37(39)41(28)30(3)42-29(2)27-40-36(15-11-13-17-38(40)42)32-20-24-34(25-21-32)44-46(7,8)9;;;/h2*10-27,30,35-36H,1-9H3;2*1H;/q2*-2;;;+2/p-2.
What are the key properties of dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane)?
dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane) has a molecular weight of 1444.16 g/mol, XLogP of 24.88, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;bis(trimethyl-[4-[2-methyl-1-[1-[2-methyl-4-(4-trimethylsilyloxyphenyl)-4H-azulen-1-id-1-yl]ethyl]-4H-azulen-1-id-4-yl]phenoxy]silane) is sourced from PubChem (CID 87935102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).