CID 157072868

C92H76Al8F6N10O14 — CID 157072868

IUPAC—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(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(C#N)c3ccc(C)nc23)c2nc(C)ccc12
InChIInChI=1S/C13H15NO.C12H13NO2.C12H13NO.2C11H8F3NO.2C11H8N2O.C11H11NO2.8Al.4O/c1-4-10-7-9(3)14-13-11(15)6-5-8(2)12(10)13;1-7-4-5-9(14)12-11(7)10(15-3)6-8(2)13-12;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;;;;/h5-7,15H,4H2,1-3H3;4-6,14H,1-3H3;4-7,14H,3H2,1-2H3;2*2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;;;;;;;;;;;;/q;;;;;;;;8*+1;;;;/p-8
InChIKeyACQFJPZQCNOUPC-UHFFFAOYSA-F
MW1875.52 g/mol
LogP19.99
Rot. Bonds28

About CID 157072868

CID 157072868 (PubChem CID 157072868) has the molecular formula C92H76Al8F6N10O14 and a molecular weight of 1875.52 g/mol.

Molecular Properties

Compound NameCID 157072868
PubChem CID157072868
Molecular FormulaC92H76Al8F6N10O14
Molecular Weight1875.52 g/mol
Exact Mass1874.40
IUPAC Name—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(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(C#N)c3ccc(C)nc23)c2nc(C)ccc12
InChIInChI=1S/C13H15NO.C12H13NO2.C12H13NO.2C11H8F3NO.2C11H8N2O.C11H11NO2.8Al.4O/c1-4-10-7-9(3)14-13-11(15)6-5-8(2)12(10)13;1-7-4-5-9(14)12-11(7)10(15-3)6-8(2)13-12;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;;;;/h5-7,15H,4H2,1-3H3;4-6,14H,1-3H3;4-7,14H,3H2,1-2H3;2*2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;;;;;;;;;;;;/q;;;;;;;;8*+1;;;;/p-8
InChIKeyACQFJPZQCNOUPC-UHFFFAOYSA-F
XLogP19.99
TPSA260.49 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.52
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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 157072868?
The IUPAC name of CID 157072868 (CID 157072868) is not available.
What is the SMILES notation for CID 157072868?
The canonical SMILES for CID 157072868 is CCc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3ccc(C)c4c(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(C#N)c3ccc(C)nc23)c2nc(C)ccc12.
What is the InChIKey of CID 157072868?
The InChIKey is ACQFJPZQCNOUPC-UHFFFAOYSA-F. The full InChI is InChI=1S/C13H15NO.C12H13NO2.C12H13NO.2C11H8F3NO.2C11H8N2O.C11H11NO2.8Al.4O/c1-4-10-7-9(3)14-13-11(15)6-5-8(2)12(10)13;1-7-4-5-9(14)12-11(7)10(15-3)6-8(2)13-12;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;;;;;;;;;;;;/h5-7,15H,4H2,1-3H3;4-6,14H,1-3H3;4-7,14H,3H2,1-2H3;2*2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;;;;;;;;;;;;/q;;;;;;;;8*+1;;;;/p-8.
What are the key properties of CID 157072868?
CID 157072868 has a molecular weight of 1875.52 g/mol, XLogP of 19.99, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157072868 is sourced from PubChem (CID 157072868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).