CID 87906277

C52H72BCl2NSi2Zr — CID 87906277

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-9(2,3)8(7)10(4,5)6;;;/h2*6-12,14-17H,5,13H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCQGANTKDGXYDHJ-UHFFFAOYSA-L
MW940.27 g/mol
LogP17.29
Rot. Bonds12

About CID 87906277

CID 87906277 (PubChem CID 87906277) has the molecular formula C52H72BCl2NSi2Zr and a molecular weight of 940.27 g/mol.

Molecular Properties

Compound NameCID 87906277
PubChem CID87906277
Molecular FormulaC52H72BCl2NSi2Zr
Molecular Weight940.27 g/mol
Exact Mass937.37
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-9(2,3)8(7)10(4,5)6;;;/h2*6-12,14-17H,5,13H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCQGANTKDGXYDHJ-UHFFFAOYSA-L
XLogP17.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.27
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

CID 87906391
CID 87906391
CID 173190182
CID 173190182
CID 173190370
CID 173190370
CID 87906228
CID 87906228
CID 87906276
CID 87906276
CID 87906303
CID 87906303
CID 87906305
CID 87906305
CID 173190253
CID 173190253
CID 87905979
CID 87905979
CID 87906128
CID 87906128
CID 173190406
CID 173190406
CID 173190423
CID 173190423

Frequently Asked Questions

What is the IUPAC name of CID 87906277?
The IUPAC name of CID 87906277 (CID 87906277) is not available.
What is the SMILES notation for CID 87906277?
The canonical SMILES for CID 87906277 is CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906277?
The InChIKey is CQGANTKDGXYDHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-9(2,3)8(7)10(4,5)6;;;/h2*6-12,14-17H,5,13H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906277?
CID 87906277 has a molecular weight of 940.27 g/mol, XLogP of 17.29, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906277 is sourced from PubChem (CID 87906277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).