CID 87703181

C68H81Cl2SiZr-3 — CID 87703181

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C28H37.C12H7Si.2ClH.Zr/c2*1-9-10-20-11-12-21-16-25(28(6,7)8)17-26(21)27(20)24-14-22(18(2)3)13-23(15-24)19(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,9-10H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJOGRQZJWGHHWDO-UHFFFAOYSA-L
MW1088.61 g/mol
LogP19.94
Rot. Bonds10

About CID 87703181

CID 87703181 (PubChem CID 87703181) has the molecular formula C68H81Cl2SiZr-3 and a molecular weight of 1088.61 g/mol.

Molecular Properties

Compound NameCID 87703181
PubChem CID87703181
Molecular FormulaC68H81Cl2SiZr-3
Molecular Weight1088.61 g/mol
Exact Mass1085.45
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C28H37.C12H7Si.2ClH.Zr/c2*1-9-10-20-11-12-21-16-25(28(6,7)8)17-26(21)27(20)24-14-22(18(2)3)13-23(15-24)19(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,9-10H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJOGRQZJWGHHWDO-UHFFFAOYSA-L
XLogP19.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.61
LogP ≤ 519.94
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 87703792
CID 87703792
CID 87866237
CID 87866237
CID 87703413
CID 87703413
CID 87702966
CID 87702966
CID 87866344
CID 87866344
CID 87702665
CID 87702665
CID 87866719
CID 87866719
CID 87703130
CID 87703130
CID 87703124
CID 87703124
CID 87866396
CID 87866396
CID 87866437
CID 87866437
CID 87703622
CID 87703622

Frequently Asked Questions

What is the IUPAC name of CID 87703181?
The IUPAC name of CID 87703181 (CID 87703181) is not available.
What is the SMILES notation for CID 87703181?
The canonical SMILES for CID 87703181 is CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C(C)C)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703181?
The InChIKey is JOGRQZJWGHHWDO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H37.C12H7Si.2ClH.Zr/c2*1-9-10-20-11-12-21-16-25(28(6,7)8)17-26(21)27(20)24-14-22(18(2)3)13-23(15-24)19(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,9-10H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703181?
CID 87703181 has a molecular weight of 1088.61 g/mol, XLogP of 19.94, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703181 is sourced from PubChem (CID 87703181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).