CID 158739664

C59H47Al4N5O6 — CID 158739664

IUPAC—
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12
InChIInChI=1S/C12H10O.2C10H9NO.3C9H7NO.4Al.3H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-9,13H;2*2-6,12H,1H3;3*1-6,11H;;;;;;;/q;;;;;;3*+1;+2;;;/p-5
InChIKeyIMDAMWQFLOLWMW-UHFFFAOYSA-I
MW1029.98 g/mol
LogP11.74
Rot. Bonds8

About CID 158739664

CID 158739664 (PubChem CID 158739664) has the molecular formula C59H47Al4N5O6 and a molecular weight of 1029.98 g/mol.

Molecular Properties

Compound NameCID 158739664
PubChem CID158739664
Molecular FormulaC59H47Al4N5O6
Molecular Weight1029.98 g/mol
Exact Mass1029.28
IUPAC Name—
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12
InChIInChI=1S/C12H10O.2C10H9NO.3C9H7NO.4Al.3H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-9,13H;2*2-6,12H,1H3;3*1-6,11H;;;;;;;/q;;;;;;3*+1;+2;;;/p-5
InChIKeyIMDAMWQFLOLWMW-UHFFFAOYSA-I
XLogP11.74
TPSA130.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.98
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 158739664?
The IUPAC name of CID 158739664 (CID 158739664) is not available.
What is the SMILES notation for CID 158739664?
The canonical SMILES for CID 158739664 is Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12.[AlH]Oc1cccc2cccnc12.
What is the InChIKey of CID 158739664?
The InChIKey is IMDAMWQFLOLWMW-UHFFFAOYSA-I. The full InChI is InChI=1S/C12H10O.2C10H9NO.3C9H7NO.4Al.3H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-9,13H;2*2-6,12H,1H3;3*1-6,11H;;;;;;;/q;;;;;;3*+1;+2;;;/p-5.
What are the key properties of CID 158739664?
CID 158739664 has a molecular weight of 1029.98 g/mol, XLogP of 11.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158739664 is sourced from PubChem (CID 158739664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).