CID 159337647

C94H77Al5N5O10 — CID 159337647

IUPAC—
SMILESCc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3C)c2n1
InChIInChI=1S/2C12H10O.5C10H9NO.2C7H8O.C6H6O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*2-6,12H,1H3;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyLFTAJNAHYCCNAB-UHFFFAOYSA-D
MW1571.58 g/mol
LogP21.63
Rot. Bonds22

About CID 159337647

CID 159337647 (PubChem CID 159337647) has the molecular formula C94H77Al5N5O10 and a molecular weight of 1571.58 g/mol.

Molecular Properties

Compound NameCID 159337647
PubChem CID159337647
Molecular FormulaC94H77Al5N5O10
Molecular Weight1571.58 g/mol
Exact Mass1570.47
IUPAC Name—
SMILESCc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3C)c2n1
InChIInChI=1S/2C12H10O.5C10H9NO.2C7H8O.C6H6O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*2-6,12H,1H3;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyLFTAJNAHYCCNAB-UHFFFAOYSA-D
XLogP21.63
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.58
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 159337647?
The IUPAC name of CID 159337647 (CID 159337647) is not available.
What is the SMILES notation for CID 159337647?
The canonical SMILES for CID 159337647 is Cc1ccc(O[Al]Oc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3C)c2n1.
What is the InChIKey of CID 159337647?
The InChIKey is LFTAJNAHYCCNAB-UHFFFAOYSA-D. The full InChI is InChI=1S/2C12H10O.5C10H9NO.2C7H8O.C6H6O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*2-6,12H,1H3;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 159337647?
CID 159337647 has a molecular weight of 1571.58 g/mol, XLogP of 21.63, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159337647 is sourced from PubChem (CID 159337647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).