CID 158401715

C47H36Al4N4O6S2+ — CID 158401715

IUPAC—
SMILESCc1ccc2cccc(O[Al]O[AlH2])c2n1.Cc1ccc2cccc3c2[n+]1CO3.c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/2C13H9NOS.C11H10NO.C10H9NO.4Al.2O.2H/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;/h2*1-8,15H;2-6H,7H2,1H3;2-6,12H,1H3;;;;;;;;/q;;+1;;;3*+1;;;;/p-3
InChIKeyCMISHXWATNFNAW-UHFFFAOYSA-K
MW924.89 g/mol
LogP9.59
Rot. Bonds11

About CID 158401715

CID 158401715 (PubChem CID 158401715) has the molecular formula C47H36Al4N4O6S2+ and a molecular weight of 924.89 g/mol.

Molecular Properties

Compound NameCID 158401715
PubChem CID158401715
Molecular FormulaC47H36Al4N4O6S2+
Molecular Weight924.89 g/mol
Exact Mass924.13
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]O[AlH2])c2n1.Cc1ccc2cccc3c2[n+]1CO3.c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/2C13H9NOS.C11H10NO.C10H9NO.4Al.2O.2H/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;/h2*1-8,15H;2-6H,7H2,1H3;2-6,12H,1H3;;;;;;;;/q;;+1;;;3*+1;;;;/p-3
InChIKeyCMISHXWATNFNAW-UHFFFAOYSA-K
XLogP9.59
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.89
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158401715?
The IUPAC name of CID 158401715 (CID 158401715) is not available.
What is the SMILES notation for CID 158401715?
The canonical SMILES for CID 158401715 is Cc1ccc2cccc(O[Al]O[AlH2])c2n1.Cc1ccc2cccc3c2[n+]1CO3.c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of CID 158401715?
The InChIKey is CMISHXWATNFNAW-UHFFFAOYSA-K. The full InChI is InChI=1S/2C13H9NOS.C11H10NO.C10H9NO.4Al.2O.2H/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;/h2*1-8,15H;2-6H,7H2,1H3;2-6,12H,1H3;;;;;;;;/q;;+1;;;3*+1;;;;/p-3.
What are the key properties of CID 158401715?
CID 158401715 has a molecular weight of 924.89 g/mol, XLogP of 9.59, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158401715 is sourced from PubChem (CID 158401715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).