CID 11251726

C53H50Br4Si — CID 11251726

IUPAC—
SMILESCc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#C[Si](C)(C)C)c2)cc1Br
InChIInChI=1S/C53H50Br4Si/c1-33-20-42(52(5,6)7)21-34(2)44(33)31-46-48(54)27-39(28-49(46)55)16-14-37-24-38(26-41(25-37)18-19-58(11,12)13)15-17-40-29-50(56)47(51(57)30-40)32-45-35(3)22-43(23-36(45)4)53(8,9)10/h20-30H,1-13H3
InChIKeySPGPEORDZBASRT-UHFFFAOYSA-N
MW1034.68 g/mol
LogP15.55
Rot. Bonds4

About CID 11251726

CID 11251726 (PubChem CID 11251726) has the molecular formula C53H50Br4Si and a molecular weight of 1034.68 g/mol.

Molecular Properties

Compound NameCID 11251726
PubChem CID11251726
Molecular FormulaC53H50Br4Si
Molecular Weight1034.68 g/mol
Exact Mass1030.04
IUPAC Name—
SMILESCc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#C[Si](C)(C)C)c2)cc1Br
InChIInChI=1S/C53H50Br4Si/c1-33-20-42(52(5,6)7)21-34(2)44(33)31-46-48(54)27-39(28-49(46)55)16-14-37-24-38(26-41(25-37)18-19-58(11,12)13)15-17-40-29-50(56)47(51(57)30-40)32-45-35(3)22-43(23-36(45)4)53(8,9)10/h20-30H,1-13H3
InChIKeySPGPEORDZBASRT-UHFFFAOYSA-N
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.68
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11251726?
The IUPAC name of CID 11251726 (CID 11251726) is not available.
What is the SMILES notation for CID 11251726?
The canonical SMILES for CID 11251726 is Cc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#C[Si](C)(C)C)c2)cc1Br.
What is the InChIKey of CID 11251726?
The InChIKey is SPGPEORDZBASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50Br4Si/c1-33-20-42(52(5,6)7)21-34(2)44(33)31-46-48(54)27-39(28-49(46)55)16-14-37-24-38(26-41(25-37)18-19-58(11,12)13)15-17-40-29-50(56)47(51(57)30-40)32-45-35(3)22-43(23-36(45)4)53(8,9)10/h20-30H,1-13H3.
What are the key properties of CID 11251726?
CID 11251726 has a molecular weight of 1034.68 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11251726 is sourced from PubChem (CID 11251726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).