CID 178165687

C45H66O3Si- — CID 178165687

IUPAC—
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O[Si-](C)(O2)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc21
InChIInChI=1S/C45H66O3Si/c1-39(2,3)27-21-30(42(10,11)12)36-33(24-27)45(19)34-25-28(40(4,5)6)22-31(43(13,14)15)37(34)47-49(20,46-36)48-38-32(44(16,17)18)23-29(26-35(38)45)41(7,8)9/h21-26H,1-20H3/q-1
InChIKeyCTXIJHVCYFLMNX-UHFFFAOYSA-N
MW683.11 g/mol
LogP12.56
Rot. Bonds

About CID 178165687

CID 178165687 (PubChem CID 178165687) has the molecular formula C45H66O3Si- and a molecular weight of 683.11 g/mol.

Molecular Properties

Compound NameCID 178165687
PubChem CID178165687
Molecular FormulaC45H66O3Si-
Molecular Weight683.11 g/mol
Exact Mass682.48
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O[Si-](C)(O2)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc21
InChIInChI=1S/C45H66O3Si/c1-39(2,3)27-21-30(42(10,11)12)36-33(24-27)45(19)34-25-28(40(4,5)6)22-31(43(13,14)15)37(34)47-49(20,46-36)48-38-32(44(16,17)18)23-29(26-35(38)45)41(7,8)9/h21-26H,1-20H3/q-1
InChIKeyCTXIJHVCYFLMNX-UHFFFAOYSA-N
XLogP12.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 178165687?
The IUPAC name of CID 178165687 (CID 178165687) is not available.
What is the SMILES notation for CID 178165687?
The canonical SMILES for CID 178165687 is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O[Si-](C)(O2)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc21.
What is the InChIKey of CID 178165687?
The InChIKey is CTXIJHVCYFLMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3Si/c1-39(2,3)27-21-30(42(10,11)12)36-33(24-27)45(19)34-25-28(40(4,5)6)22-31(43(13,14)15)37(34)47-49(20,46-36)48-38-32(44(16,17)18)23-29(26-35(38)45)41(7,8)9/h21-26H,1-20H3/q-1.
What are the key properties of CID 178165687?
CID 178165687 has a molecular weight of 683.11 g/mol, XLogP of 12.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178165687 is sourced from PubChem (CID 178165687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).