dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane

C30H29Cl2Zr- — CID 89464676

IUPACdichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane
SMILESCl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)cccc2c1
InChIInChI=1S/C30H29.2ClH.Zr/c1-2-8-26-24(5-1)6-3-9-27(26)28-10-4-7-25-14-23(15-29(25)28)19-30-16-20-11-21(17-30)13-22(12-20)18-30;;;/h1-10,14-15,20-22H,11-13,16-19H2;2*1H;/q-1;;;+2/p-2
InChIKeyWDSLDEDTTLXEIG-UHFFFAOYSA-L
MW551.69 g/mol
LogP9.51
Rot. Bonds3

About dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane

dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane (PubChem CID 89464676) has the molecular formula C30H29Cl2Zr- and a molecular weight of 551.69 g/mol. Its IUPAC name is dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane.

Molecular Properties

Compound Namedichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane
PubChem CID89464676
Molecular FormulaC30H29Cl2Zr-
Molecular Weight551.69 g/mol
Exact Mass549.07
IUPAC Namedichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane
SMILESCl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)cccc2c1
InChIInChI=1S/C30H29.2ClH.Zr/c1-2-8-26-24(5-1)6-3-9-27(26)28-10-4-7-25-14-23(15-29(25)28)19-30-16-20-11-21(17-30)13-22(12-20)18-30;;;/h1-10,14-15,20-22H,11-13,16-19H2;2*1H;/q-1;;;+2/p-2
InChIKeyWDSLDEDTTLXEIG-UHFFFAOYSA-L
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 59.51
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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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane?
The IUPAC name of dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane (CID 89464676) is dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane.
What is the SMILES notation for dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane?
The canonical SMILES for dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane is Cl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)cccc2c1.
What is the InChIKey of dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane?
The InChIKey is WDSLDEDTTLXEIG-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H29.2ClH.Zr/c1-2-8-26-24(5-1)6-3-9-27(26)28-10-4-7-25-14-23(15-29(25)28)19-30-16-20-11-21(17-30)13-22(12-20)18-30;;;/h1-10,14-15,20-22H,11-13,16-19H2;2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane?
dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane has a molecular weight of 551.69 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane is sourced from PubChem (CID 89464676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).