CID 161472503

C29H43AlClN4O — CID 161472503

IUPAC—
SMILESCC(C)C[Al]CC(C)C.CCC(C)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C
InChIInChI=1S/C21H25ClN4O.2C4H9.Al/c1-5-13(2)15-7-8-16(22)19-20(15)26-12-6-11-25(21(26)24-19)17-9-10-18(27-4)23-14(17)3;2*1-4(2)3;/h7-10,13H,5-6,11-12H2,1-4H3;2*4H,1H2,2-3H3;
InChIKeyBDFCXGUELGBGSC-UHFFFAOYSA-N
MW526.13 g/mol
LogP8.30
Rot. Bonds8

About CID 161472503

CID 161472503 (PubChem CID 161472503) has the molecular formula C29H43AlClN4O and a molecular weight of 526.13 g/mol.

Molecular Properties

Compound NameCID 161472503
PubChem CID161472503
Molecular FormulaC29H43AlClN4O
Molecular Weight526.13 g/mol
Exact Mass525.29
IUPAC Name—
SMILESCC(C)C[Al]CC(C)C.CCC(C)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C
InChIInChI=1S/C21H25ClN4O.2C4H9.Al/c1-5-13(2)15-7-8-16(22)19-20(15)26-12-6-11-25(21(26)24-19)17-9-10-18(27-4)23-14(17)3;2*1-4(2)3;/h7-10,13H,5-6,11-12H2,1-4H3;2*4H,1H2,2-3H3;
InChIKeyBDFCXGUELGBGSC-UHFFFAOYSA-N
XLogP8.30
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 161472503?
The IUPAC name of CID 161472503 (CID 161472503) is not available.
What is the SMILES notation for CID 161472503?
The canonical SMILES for CID 161472503 is CC(C)C[Al]CC(C)C.CCC(C)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C.
What is the InChIKey of CID 161472503?
The InChIKey is BDFCXGUELGBGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O.2C4H9.Al/c1-5-13(2)15-7-8-16(22)19-20(15)26-12-6-11-25(21(26)24-19)17-9-10-18(27-4)23-14(17)3;2*1-4(2)3;/h7-10,13H,5-6,11-12H2,1-4H3;2*4H,1H2,2-3H3;.
What are the key properties of CID 161472503?
CID 161472503 has a molecular weight of 526.13 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161472503 is sourced from PubChem (CID 161472503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).