2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)

C135H159Cl14N7O14Zr7 — CID 157340221

IUPAC2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)
SMILESC/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.COc1cc(/C=N/C2C3CC4CC(C3)CC2C4)c(O)c(C(C)(C)c2ccccc2)c1.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl
InChIInChI=1S/C27H33NO2.6C18H21NO2.14ClH.7Zr/c1-27(2,22-7-5-4-6-8-22)24-15-23(30-3)14-21(26(24)29)16-28-25-19-10-17-9-18(12-19)13-20(25)11-17;6*1-18(2,14-8-6-5-7-9-14)16-11-15(21-4)10-13(12-19-3)17(16)20;;;;;;;;;;;;;;;;;;;;;/h4-8,14-20,25,29H,9-13H2,1-3H3;6*5-12,20H,1-4H3;14*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;7*+2/p-14/b28-16+;6*19-12+;;;;;;;;;;;;;;;;;;;;;
InChIKeyBGTANDCVEKLNSK-YJMBSLHASA-A
MW3238.70 g/mol
LogP38.26
Rot. Bonds29

About 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)

2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) (PubChem CID 157340221) has the molecular formula C135H159Cl14N7O14Zr7 and a molecular weight of 3238.70 g/mol. Its IUPAC name is 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol).

Molecular Properties

Compound Name2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)
PubChem CID157340221
Molecular FormulaC135H159Cl14N7O14Zr7
Molecular Weight3238.70 g/mol
Exact Mass3221.09
IUPAC Name2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)
SMILESC/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.COc1cc(/C=N/C2C3CC4CC(C3)CC2C4)c(O)c(C(C)(C)c2ccccc2)c1.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl
InChIInChI=1S/C27H33NO2.6C18H21NO2.14ClH.7Zr/c1-27(2,22-7-5-4-6-8-22)24-15-23(30-3)14-21(26(24)29)16-28-25-19-10-17-9-18(12-19)13-20(25)11-17;6*1-18(2,14-8-6-5-7-9-14)16-11-15(21-4)10-13(12-19-3)17(16)20;;;;;;;;;;;;;;;;;;;;;/h4-8,14-20,25,29H,9-13H2,1-3H3;6*5-12,20H,1-4H3;14*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;7*+2/p-14/b28-16+;6*19-12+;;;;;;;;;;;;;;;;;;;;;
InChIKeyBGTANDCVEKLNSK-YJMBSLHASA-A
XLogP38.26
TPSA292.74 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003238.70
LogP ≤ 538.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)?
The IUPAC name of 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) (CID 157340221) is 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol).
What is the SMILES notation for 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)?
The canonical SMILES for 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) is C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.C/N=C/c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.COc1cc(/C=N/C2C3CC4CC(C3)CC2C4)c(O)c(C(C)(C)c2ccccc2)c1.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.
What is the InChIKey of 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)?
The InChIKey is BGTANDCVEKLNSK-YJMBSLHASA-A. The full InChI is InChI=1S/C27H33NO2.6C18H21NO2.14ClH.7Zr/c1-27(2,22-7-5-4-6-8-22)24-15-23(30-3)14-21(26(24)29)16-28-25-19-10-17-9-18(12-19)13-20(25)11-17;6*1-18(2,14-8-6-5-7-9-14)16-11-15(21-4)10-13(12-19-3)17(16)20;;;;;;;;;;;;;;;;;;;;;/h4-8,14-20,25,29H,9-13H2,1-3H3;6*5-12,20H,1-4H3;14*1H;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;7*+2/p-14/b28-16+;6*19-12+;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)?
2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) has a molecular weight of 3238.70 g/mol, XLogP of 38.26, 29 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol) is sourced from PubChem (CID 157340221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).