1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium

C33H38Zr — CID 174685239

IUPAC1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium
SMILESCc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2c(c1)=CC(=CC1CCCCC1)C=2.[Zr]
InChIInChI=1S/C33H38.Zr/c1-22-11-29-17-24(13-23-5-3-2-4-6-23)18-32(29)31(12-22)28-7-9-30(10-8-28)33-19-25-14-26(20-33)16-27(15-25)21-33;/h7-13,17-18,23,25-27H,2-6,14-16,19-21H2,1H3;
InChIKeyHDXZRXJQYAXSEU-UHFFFAOYSA-N
MW525.89 g/mol
LogP7.21
Rot. Bonds3

About 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium

1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium (PubChem CID 174685239) has the molecular formula C33H38Zr and a molecular weight of 525.89 g/mol. Its IUPAC name is 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium.

Molecular Properties

Compound Name1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium
PubChem CID174685239
Molecular FormulaC33H38Zr
Molecular Weight525.89 g/mol
Exact Mass524.20
IUPAC Name1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium
SMILESCc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2c(c1)=CC(=CC1CCCCC1)C=2.[Zr]
InChIInChI=1S/C33H38.Zr/c1-22-11-29-17-24(13-23-5-3-2-4-6-23)18-32(29)31(12-22)28-7-9-30(10-8-28)33-19-25-14-26(20-33)16-27(15-25)21-33;/h7-13,17-18,23,25-27H,2-6,14-16,19-21H2,1H3;
InChIKeyHDXZRXJQYAXSEU-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.89
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium?
The IUPAC name of 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium (CID 174685239) is 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium.
What is the SMILES notation for 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium?
The canonical SMILES for 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium is Cc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2c(c1)=CC(=CC1CCCCC1)C=2.[Zr].
What is the InChIKey of 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium?
The InChIKey is HDXZRXJQYAXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38.Zr/c1-22-11-29-17-24(13-23-5-3-2-4-6-23)18-32(29)31(12-22)28-7-9-30(10-8-28)33-19-25-14-26(20-33)16-27(15-25)21-33;/h7-13,17-18,23,25-27H,2-6,14-16,19-21H2,1H3;.
What are the key properties of 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium?
1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium has a molecular weight of 525.89 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclohexylmethylidene)-6-methylinden-4-yl]phenyl]adamantane;zirconium is sourced from PubChem (CID 174685239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).