CID 159244001

C132H129Al18F3N14O20 — CID 159244001

IUPAC—
SMILESCCc1cc(C)nc2c(O[AlH])cccc12.CCc1cc(C)nc2c(O[Al]O[AlH2])cccc12.COc1cc(C)nc2c(O[AlH])cccc12.Cc1cc(C)c2cccc(O[AlH])c2n1.Cc1cc(C)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(CO)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(O[Al]O[AlH2])c2nc(C)ccc2c1.Cc1ccc2c(C#N)ccc(O[AlH])c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[AlH])c2n1.Cc1ccc2cccc(O[AlH])c2n1.Cc1ccc2cccc(O[Al]O[AlH2])c2n1.[C-]#[N+]c1ccc(O[Al]O[AlH2])c2nc(C)ccc12
InChIInChI=1S/2C12H13NO.C11H8F3NO.2C11H8N2O.2C11H11NO2.3C11H11NO.2C10H9NO.18Al.6O.18H/c2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;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;1-7-5-8(6-13)9-3-2-4-10(14)11(9)12-7;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4-7,14H,3H2,1-2H3;2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;3*3-6,13H,1-2H3;2*2-6,12H,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+1;;;;;;;;;;;;;;;;;;;;;;;;/p-12
InChIKeyKULHZRCWBANURP-UHFFFAOYSA-B
MW2774.23 g/mol
LogP19.54
Rot. Bonds28

About CID 159244001

CID 159244001 (PubChem CID 159244001) has the molecular formula C132H129Al18F3N14O20 and a molecular weight of 2774.23 g/mol.

Molecular Properties

Compound NameCID 159244001
PubChem CID159244001
Molecular FormulaC132H129Al18F3N14O20
Molecular Weight2774.23 g/mol
Exact Mass2772.61
IUPAC Name—
SMILESCCc1cc(C)nc2c(O[AlH])cccc12.CCc1cc(C)nc2c(O[Al]O[AlH2])cccc12.COc1cc(C)nc2c(O[AlH])cccc12.Cc1cc(C)c2cccc(O[AlH])c2n1.Cc1cc(C)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(CO)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(O[Al]O[AlH2])c2nc(C)ccc2c1.Cc1ccc2c(C#N)ccc(O[AlH])c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[AlH])c2n1.Cc1ccc2cccc(O[AlH])c2n1.Cc1ccc2cccc(O[Al]O[AlH2])c2n1.[C-]#[N+]c1ccc(O[Al]O[AlH2])c2nc(C)ccc12
InChIInChI=1S/2C12H13NO.C11H8F3NO.2C11H8N2O.2C11H11NO2.3C11H11NO.2C10H9NO.18Al.6O.18H/c2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;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;1-7-5-8(6-13)9-3-2-4-10(14)11(9)12-7;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4-7,14H,3H2,1-2H3;2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;3*3-6,13H,1-2H3;2*2-6,12H,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+1;;;;;;;;;;;;;;;;;;;;;;;;/p-12
InChIKeyKULHZRCWBANURP-UHFFFAOYSA-B
XLogP19.54
TPSA378.43 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002774.23
LogP ≤ 519.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159244001?
The IUPAC name of CID 159244001 (CID 159244001) is not available.
What is the SMILES notation for CID 159244001?
The canonical SMILES for CID 159244001 is CCc1cc(C)nc2c(O[AlH])cccc12.CCc1cc(C)nc2c(O[Al]O[AlH2])cccc12.COc1cc(C)nc2c(O[AlH])cccc12.Cc1cc(C)c2cccc(O[AlH])c2n1.Cc1cc(C)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(CO)c2cccc(O[Al]O[AlH2])c2n1.Cc1cc(O[Al]O[AlH2])c2nc(C)ccc2c1.Cc1ccc2c(C#N)ccc(O[AlH])c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[AlH])c2n1.Cc1ccc2cccc(O[AlH])c2n1.Cc1ccc2cccc(O[Al]O[AlH2])c2n1.[C-]#[N+]c1ccc(O[Al]O[AlH2])c2nc(C)ccc12.
What is the InChIKey of CID 159244001?
The InChIKey is KULHZRCWBANURP-UHFFFAOYSA-B. The full InChI is InChI=1S/2C12H13NO.C11H8F3NO.2C11H8N2O.2C11H11NO2.3C11H11NO.2C10H9NO.18Al.6O.18H/c2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;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;1-7-5-8(6-13)9-3-2-4-10(14)11(9)12-7;1-7-5-9-4-3-8(2)12-11(9)10(13)6-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4-7,14H,3H2,1-2H3;2-5,16H,1H3;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;3*3-6,13H,1-2H3;2*2-6,12H,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+1;;;;;;;;;;;;;;;;;;;;;;;;/p-12.
What are the key properties of CID 159244001?
CID 159244001 has a molecular weight of 2774.23 g/mol, XLogP of 19.54, 28 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159244001 is sourced from PubChem (CID 159244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).