CID 157405345

C66H48Al6F6N8O11 — CID 157405345

IUPAC—
SMILESCOc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1ccc2cc(C(F)(F)F)cc(O[Al]O[Al]Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc([N+]#[C-])c3ccc(C)nc23)c2nc(C)ccc12
InChIInChI=1S/2C11H8F3NO.2C11H8N2O.2C11H11NO2.6Al.3O/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;/h2*2-5,16H,1H3;2*3-6,14H,1H3;2*3-6,13H,1-2H3;;;;;;;;;/q;;;;;;6*+1;;;/p-6
InChIKeyBNQPRZOEKVVWIB-UHFFFAOYSA-H
MW1405.03 g/mol
LogP14.98
Rot. Bonds20

About CID 157405345

CID 157405345 (PubChem CID 157405345) has the molecular formula C66H48Al6F6N8O11 and a molecular weight of 1405.03 g/mol.

Molecular Properties

Compound NameCID 157405345
PubChem CID157405345
Molecular FormulaC66H48Al6F6N8O11
Molecular Weight1405.03 g/mol
Exact Mass1404.22
IUPAC Name—
SMILESCOc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1ccc2cc(C(F)(F)F)cc(O[Al]O[Al]Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc([N+]#[C-])c3ccc(C)nc23)c2nc(C)ccc12
InChIInChI=1S/2C11H8F3NO.2C11H8N2O.2C11H11NO2.6Al.3O/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;/h2*2-5,16H,1H3;2*3-6,14H,1H3;2*3-6,13H,1-2H3;;;;;;;;;/q;;;;;;6*+1;;;/p-6
InChIKeyBNQPRZOEKVVWIB-UHFFFAOYSA-H
XLogP14.98
TPSA187.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.03
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157405345?
The IUPAC name of CID 157405345 (CID 157405345) is not available.
What is the SMILES notation for CID 157405345?
The canonical SMILES for CID 157405345 is COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1ccc2cc(C(F)(F)F)cc(O[Al]O[Al]Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc([N+]#[C-])c3ccc(C)nc23)c2nc(C)ccc12.
What is the InChIKey of CID 157405345?
The InChIKey is BNQPRZOEKVVWIB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C11H8F3NO.2C11H8N2O.2C11H11NO2.6Al.3O/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;/h2*2-5,16H,1H3;2*3-6,14H,1H3;2*3-6,13H,1-2H3;;;;;;;;;/q;;;;;;6*+1;;;/p-6.
What are the key properties of CID 157405345?
CID 157405345 has a molecular weight of 1405.03 g/mol, XLogP of 14.98, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157405345 is sourced from PubChem (CID 157405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).