CID 173249214

C44H52NSiZr — CID 173249214

IUPAC—
SMILESCC12CC3CC(C1)CC([NH-])(C3)C2.CC1=[C-]C(C)C(C)=C1C.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C11H18N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10-3-8-2-9(4-10)6-11(12,5-8)7-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;8-9,12H,2-7H2,1H3;6H,1-4H3;/q;;2*-1;+2
InChIKeyCXDLFYVIIQWXIQ-UHFFFAOYSA-N
MW714.22 g/mol
LogP10.54
Rot. Bonds3

About CID 173249214

CID 173249214 (PubChem CID 173249214) has the molecular formula C44H52NSiZr and a molecular weight of 714.22 g/mol.

Molecular Properties

Compound NameCID 173249214
PubChem CID173249214
Molecular FormulaC44H52NSiZr
Molecular Weight714.22 g/mol
Exact Mass712.29
IUPAC Name—
SMILESCC12CC3CC(C1)CC([NH-])(C3)C2.CC1=[C-]C(C)C(C)=C1C.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C11H18N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10-3-8-2-9(4-10)6-11(12,5-8)7-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;8-9,12H,2-7H2,1H3;6H,1-4H3;/q;;2*-1;+2
InChIKeyCXDLFYVIIQWXIQ-UHFFFAOYSA-N
XLogP10.54
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.22
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-5-phenyladamantan-1-amine
CID 10220703
3-Phenyladamantan-1-amine
CID 3010129
Tricyclo[3.3.1.1~3,7~]decan-1-amine, 3-phenyl-, conjugate acid
CID 5276629
1-(4-Tolyl)-3-aminoadamantane
CID 70833566
3-Butyl-5-phenyladamantan-1-amine
CID 9971084
3-Pentyl-5-phenyladamantan-1-amine
CID 10040301
3,5-Diphenyladamantan-1-amine
CID 10266989
3-Cyclohexyl-5-phenyladamantan-1-amine
CID 10357994
3-Hexyl-5-phenyladamantan-1-amine
CID 10380773
3-Phenyl-5-propyladamantan-1-amine
CID 10423220
3-Methyl-5-phenyladamantan-1-amine
CID 11776481
(2,3-Dimethylindenyl)(1-adamantylamino)dimethylsilane
CID 19366122

Frequently Asked Questions

What is the IUPAC name of CID 173249214?
The IUPAC name of CID 173249214 (CID 173249214) is not available.
What is the SMILES notation for CID 173249214?
The canonical SMILES for CID 173249214 is CC12CC3CC(C1)CC([NH-])(C3)C2.CC1=[C-]C(C)C(C)=C1C.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173249214?
The InChIKey is CXDLFYVIIQWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.C12H10.C11H18N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10-3-8-2-9(4-10)6-11(12,5-8)7-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;8-9,12H,2-7H2,1H3;6H,1-4H3;/q;;2*-1;+2.
What are the key properties of CID 173249214?
CID 173249214 has a molecular weight of 714.22 g/mol, XLogP of 10.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173249214 is sourced from PubChem (CID 173249214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).