CID 87866805

C39H42Cl2SiZr — CID 87866805

IUPAC—
SMILESCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-9-10-19-13-20-12-11-18(2)25(24(20)14-19)21-15-22(26(3,4)5)17-23(16-21)27(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h11-17H,9-10H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFWESRNHABYWHMJ-UHFFFAOYSA-L
MW700.98 g/mol
LogP10.58
Rot. Bonds3

About CID 87866805

CID 87866805 (PubChem CID 87866805) has the molecular formula C39H42Cl2SiZr and a molecular weight of 700.98 g/mol.

Molecular Properties

Compound NameCID 87866805
PubChem CID87866805
Molecular FormulaC39H42Cl2SiZr
Molecular Weight700.98 g/mol
Exact Mass698.15
IUPAC Name—
SMILESCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-9-10-19-13-20-12-11-18(2)25(24(20)14-19)21-15-22(26(3,4)5)17-23(16-21)27(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h11-17H,9-10H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFWESRNHABYWHMJ-UHFFFAOYSA-L
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 510.58
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

CID 87866719
CID 87866719
CID 173230196
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CID 87866337
CID 87866337
CID 173230094
CID 173230094
CID 87702452
CID 87702452
CID 87866800
CID 87866800
CID 87866614
CID 87866614
CID 87703124
CID 87703124
CID 87866237
CID 87866237
CID 87866641
CID 87866641
CID 87866732
CID 87866732
CID 87702663
CID 87702663

Frequently Asked Questions

What is the IUPAC name of CID 87866805?
The IUPAC name of CID 87866805 (CID 87866805) is not available.
What is the SMILES notation for CID 87866805?
The canonical SMILES for CID 87866805 is CCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866805?
The InChIKey is FWESRNHABYWHMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-9-10-19-13-20-12-11-18(2)25(24(20)14-19)21-15-22(26(3,4)5)17-23(16-21)27(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h11-17H,9-10H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866805?
CID 87866805 has a molecular weight of 700.98 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866805 is sourced from PubChem (CID 87866805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).