dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane

C44H39Cl2Zr-3 — CID 87984345

IUPACdichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane
SMILESCc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C21H17.C2H5.2ClH.Zr/c2*1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-2;;;/h2*3-13H,1-2H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeySUCPDZAHJGHKTB-UHFFFAOYSA-L
MW729.93 g/mol
LogP14.21
Rot. Bonds2

About dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane

dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane (PubChem CID 87984345) has the molecular formula C44H39Cl2Zr-3 and a molecular weight of 729.93 g/mol. Its IUPAC name is dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane.

Molecular Properties

Compound Namedichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane
PubChem CID87984345
Molecular FormulaC44H39Cl2Zr-3
Molecular Weight729.93 g/mol
Exact Mass727.15
IUPAC Namedichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane
SMILESCc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C21H17.C2H5.2ClH.Zr/c2*1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-2;;;/h2*3-13H,1-2H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeySUCPDZAHJGHKTB-UHFFFAOYSA-L
XLogP14.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 173027702
CID 173027702
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
CID 87984278
CID 87847348
CID 87847348
2-(2,5-dimethylphenyl)naphthalene
CID 59648717
CID 173192733
CID 173192733
dichloro(dimethylsilylidene)titanium;bis(2-(2-methyl-1H-inden-1-id-4-yl)naphthalene)
CID 173073682
tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
CID 19696978
bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane
CID 87984254
CID 173027504
CID 173027504
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
CID 173098437
CID 173098437
1-methyl-4-[4-[4-(6-methylnaphthalen-2-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169275

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane?
The IUPAC name of dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane (CID 87984345) is dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane.
What is the SMILES notation for dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane?
The canonical SMILES for dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane is Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C.
What is the InChIKey of dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane?
The InChIKey is SUCPDZAHJGHKTB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17.C2H5.2ClH.Zr/c2*1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-2;;;/h2*3-13H,1-2H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane?
dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane has a molecular weight of 729.93 g/mol, XLogP of 14.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane is sourced from PubChem (CID 87984345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).