CID 139244845

C21H24AlCl3N2 — CID 139244845

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.Cl[Al](Cl)Cl
InChIInChI=1S/C21H24N2.Al.3ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-12H,1-6H3;;3*1H/q;+3;;;/p-3
InChIKeyQWEQVZSNGKOESJ-UHFFFAOYSA-K
MW437.78 g/mol
LogP7.02
Rot. Bonds2

About CID 139244845

CID 139244845 (PubChem CID 139244845) has the molecular formula C21H24AlCl3N2 and a molecular weight of 437.78 g/mol.

Molecular Properties

Compound NameCID 139244845
PubChem CID139244845
Molecular FormulaC21H24AlCl3N2
Molecular Weight437.78 g/mol
Exact Mass436.08
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.Cl[Al](Cl)Cl
InChIInChI=1S/C21H24N2.Al.3ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-12H,1-6H3;;3*1H/q;+3;;;/p-3
InChIKeyQWEQVZSNGKOESJ-UHFFFAOYSA-K
XLogP7.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 139244845?
The IUPAC name of CID 139244845 (CID 139244845) is not available.
What is the SMILES notation for CID 139244845?
The canonical SMILES for CID 139244845 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.Cl[Al](Cl)Cl.
What is the InChIKey of CID 139244845?
The InChIKey is QWEQVZSNGKOESJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H24N2.Al.3ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-12H,1-6H3;;3*1H/q;+3;;;/p-3.
What are the key properties of CID 139244845?
CID 139244845 has a molecular weight of 437.78 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139244845 is sourced from PubChem (CID 139244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).