CID 87866344

C39H42Cl2SiZr — CID 87866344

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-8-19(7)24-12-21-11-10-20(9-2)27(26(21)16-24)25-14-22(17(3)4)13-23(15-25)18(5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-19H,8-9H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUKUPBSUASROBBJ-UHFFFAOYSA-L
MW700.98 g/mol
LogP11.05
Rot. Bonds6

About CID 87866344

CID 87866344 (PubChem CID 87866344) has the molecular formula C39H42Cl2SiZr and a molecular weight of 700.98 g/mol.

Molecular Properties

Compound NameCID 87866344
PubChem CID87866344
Molecular FormulaC39H42Cl2SiZr
Molecular Weight700.98 g/mol
Exact Mass698.15
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-8-19(7)24-12-21-11-10-20(9-2)27(26(21)16-24)25-14-22(17(3)4)13-23(15-25)18(5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-19H,8-9H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUKUPBSUASROBBJ-UHFFFAOYSA-L
XLogP11.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 511.05
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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Frequently Asked Questions

What is the IUPAC name of CID 87866344?
The IUPAC name of CID 87866344 (CID 87866344) is not available.
What is the SMILES notation for CID 87866344?
The canonical SMILES for CID 87866344 is CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866344?
The InChIKey is UKUPBSUASROBBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35.C12H7Si.2ClH.Zr/c1-8-19(7)24-12-21-11-10-20(9-2)27(26(21)16-24)25-14-22(17(3)4)13-23(15-25)18(5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-19H,8-9H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866344?
CID 87866344 has a molecular weight of 700.98 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866344 is sourced from PubChem (CID 87866344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).