CID 157264455

C93H101AlBr3LiO6 — CID 157264455

IUPAC—
SMILESCC(C)(C)O.CC(C)(C)O[Al]OC(C)(C)C.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2=O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.[Li]
InChIInChI=1S/2C27H25BrO.C27H23BrO.C4H10O.2C4H9O.Al.Li/c3*1-17-12-23-24(18(2)25(17)28)16-27(26(23)29,15-19-8-4-3-5-9-19)22-13-20-10-6-7-11-21(20)14-22;3*1-4(2,3)5;;/h2*3-13,26,29H,14-16H2,1-2H3;3-13H,14-16H2,1-2H3;5H,1-3H3;2*1-3H3;;/q;;;;2*-1;+2;
InChIKeyAXVKYSPTYRWTAI-UHFFFAOYSA-N
MW1588.46 g/mol
LogP22.27
Rot. Bonds11

About CID 157264455

CID 157264455 (PubChem CID 157264455) has the molecular formula C93H101AlBr3LiO6 and a molecular weight of 1588.46 g/mol.

Molecular Properties

Compound NameCID 157264455
PubChem CID157264455
Molecular FormulaC93H101AlBr3LiO6
Molecular Weight1588.46 g/mol
Exact Mass1584.51
IUPAC Name—
SMILESCC(C)(C)O.CC(C)(C)O[Al]OC(C)(C)C.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2=O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.[Li]
InChIInChI=1S/2C27H25BrO.C27H23BrO.C4H10O.2C4H9O.Al.Li/c3*1-17-12-23-24(18(2)25(17)28)16-27(26(23)29,15-19-8-4-3-5-9-19)22-13-20-10-6-7-11-21(20)14-22;3*1-4(2,3)5;;/h2*3-13,26,29H,14-16H2,1-2H3;3-13H,14-16H2,1-2H3;5H,1-3H3;2*1-3H3;;/q;;;;2*-1;+2;
InChIKeyAXVKYSPTYRWTAI-UHFFFAOYSA-N
XLogP22.27
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.46
LogP ≤ 522.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 157264455?
The IUPAC name of CID 157264455 (CID 157264455) is not available.
What is the SMILES notation for CID 157264455?
The canonical SMILES for CID 157264455 is CC(C)(C)O.CC(C)(C)O[Al]OC(C)(C)C.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2=O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.Cc1cc2c(c(C)c1Br)CC(Cc1ccccc1)(C1=Cc3ccccc3C1)C2O.[Li].
What is the InChIKey of CID 157264455?
The InChIKey is AXVKYSPTYRWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25BrO.C27H23BrO.C4H10O.2C4H9O.Al.Li/c3*1-17-12-23-24(18(2)25(17)28)16-27(26(23)29,15-19-8-4-3-5-9-19)22-13-20-10-6-7-11-21(20)14-22;3*1-4(2,3)5;;/h2*3-13,26,29H,14-16H2,1-2H3;3-13H,14-16H2,1-2H3;5H,1-3H3;2*1-3H3;;/q;;;;2*-1;+2;.
What are the key properties of CID 157264455?
CID 157264455 has a molecular weight of 1588.46 g/mol, XLogP of 22.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157264455 is sourced from PubChem (CID 157264455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).