CID 150820169

C38H46Zr — CID 150820169

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.[Zr+2]
InChIInChI=1S/C31H37.C7H9.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;/h12-16H,11H2,1-10H3;3-5H,1-2H3;/q2*-1;+2
InChIKeyKJTHEVIKVHEAJX-UHFFFAOYSA-N
MW594.01 g/mol
LogP10.52
Rot. Bonds

About CID 150820169

CID 150820169 (PubChem CID 150820169) has the molecular formula C38H46Zr and a molecular weight of 594.01 g/mol.

Molecular Properties

Compound NameCID 150820169
PubChem CID150820169
Molecular FormulaC38H46Zr
Molecular Weight594.01 g/mol
Exact Mass592.26
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.[Zr+2]
InChIInChI=1S/C31H37.C7H9.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;/h12-16H,11H2,1-10H3;3-5H,1-2H3;/q2*-1;+2
InChIKeyKJTHEVIKVHEAJX-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 150820169 with MolForge

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

Launch Full Analysis

Related Compounds

CID 160743741
CID 160743741
CID 172856444
CID 172856444
CID 158600756
CID 158600756
CID 157356524
CID 157356524
CID 159815762
CID 159815762
CID 87449280
CID 87449280
CID 87447289
CID 87447289
CID 172820994
CID 172820994
CID 140540215
CID 140540215
CID 87449199
CID 87449199
CID 87448803
CID 87448803
CID 87448741
CID 87448741

Frequently Asked Questions

What is the IUPAC name of CID 150820169?
The IUPAC name of CID 150820169 (CID 150820169) is not available.
What is the SMILES notation for CID 150820169?
The canonical SMILES for CID 150820169 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.[Zr+2].
What is the InChIKey of CID 150820169?
The InChIKey is KJTHEVIKVHEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C7H9.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;/h12-16H,11H2,1-10H3;3-5H,1-2H3;/q2*-1;+2.
What are the key properties of CID 150820169?
CID 150820169 has a molecular weight of 594.01 g/mol, XLogP of 10.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150820169 is sourced from PubChem (CID 150820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).