CID 87702431

C62H53Cl2SiZr-3 — CID 87702431

IUPAC—
SMILESCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-17(2)21-15-20-13-14-23(19-10-5-4-6-11-19)25(24(20)16-21)22-12-8-7-9-18(22)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJCQAMKWJUWXUIE-UHFFFAOYSA-L
MW988.32 g/mol
LogP17.15
Rot. Bonds6

About CID 87702431

CID 87702431 (PubChem CID 87702431) has the molecular formula C62H53Cl2SiZr-3 and a molecular weight of 988.32 g/mol.

Molecular Properties

Compound NameCID 87702431
PubChem CID87702431
Molecular FormulaC62H53Cl2SiZr-3
Molecular Weight988.32 g/mol
Exact Mass985.24
IUPAC Name—
SMILESCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-17(2)21-15-20-13-14-23(19-10-5-4-6-11-19)25(24(20)16-21)22-12-8-7-9-18(22)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJCQAMKWJUWXUIE-UHFFFAOYSA-L
XLogP17.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.32
LogP ≤ 517.15
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 87866303
CID 87866303
CID 173229559
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CID 87702452
CID 87702452
CID 87702578
CID 87702578
CID 87702888
CID 87702888
CID 87703112
CID 87703112
CID 87866557
CID 87866557
CID 87703076
CID 87703076
CID 87703564
CID 87703564
CID 87702872
CID 87702872
CID 87703697
CID 87703697
CID 87703732
CID 87703732

Frequently Asked Questions

What is the IUPAC name of CID 87702431?
The IUPAC name of CID 87702431 (CID 87702431) is not available.
What is the SMILES notation for CID 87702431?
The canonical SMILES for CID 87702431 is Cc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702431?
The InChIKey is JCQAMKWJUWXUIE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-17(2)21-15-20-13-14-23(19-10-5-4-6-11-19)25(24(20)16-21)22-12-8-7-9-18(22)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702431?
CID 87702431 has a molecular weight of 988.32 g/mol, XLogP of 17.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702431 is sourced from PubChem (CID 87702431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).