CID 157135100

C156H145Al7F3N8O13Si — CID 157135100

IUPAC—
SMILESCCc1cc(C)nc2c(O[Al]Oc3ccc(C)cc3)cccc12.Cc1cc(C)c2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)cc(O[Al]Oc2cccc3c(C)cc(C)nc23)c1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12
InChIInChI=1S/C21H21Si.C14H22O.C12H13NO.C12H10O.C11H8F3NO.C11H8N2O.3C11H11NO.C10H9NO.C10H8O.C8H10O.2C7H8O.7Al/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;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;3*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(2)5-8(9)4-6;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;;;;;;;/h4-15H,1-3H3;7-9,15H,1-6H3;4-7,14H,3H2,1-2H3;1-9,13H;2-5,16H,1H3;3-6,14H,1H3;3*3-6,13H,1-2H3;2-6,12H,1H3;1-7,11H;3-5,9H,1-2H3;2*2-5,8H,1H3;;;;;;;/q;;;;;;;;;;;;;;+1;6*+2/p-13
InChIKeyAJNKCCWSWNBCDP-UHFFFAOYSA-A
MW2613.87 g/mol
LogP36.05
Rot. Bonds30

About CID 157135100

CID 157135100 (PubChem CID 157135100) has the molecular formula C156H145Al7F3N8O13Si and a molecular weight of 2613.87 g/mol.

Molecular Properties

Compound NameCID 157135100
PubChem CID157135100
Molecular FormulaC156H145Al7F3N8O13Si
Molecular Weight2613.87 g/mol
Exact Mass2611.94
IUPAC Name—
SMILESCCc1cc(C)nc2c(O[Al]Oc3ccc(C)cc3)cccc12.Cc1cc(C)c2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)cc(O[Al]Oc2cccc3c(C)cc(C)nc23)c1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12
InChIInChI=1S/C21H21Si.C14H22O.C12H13NO.C12H10O.C11H8F3NO.C11H8N2O.3C11H11NO.C10H9NO.C10H8O.C8H10O.2C7H8O.7Al/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;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;3*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(2)5-8(9)4-6;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;;;;;;;/h4-15H,1-3H3;7-9,15H,1-6H3;4-7,14H,3H2,1-2H3;1-9,13H;2-5,16H,1H3;3-6,14H,1H3;3*3-6,13H,1-2H3;2-6,12H,1H3;1-7,11H;3-5,9H,1-2H3;2*2-5,8H,1H3;;;;;;;/q;;;;;;;;;;;;;;+1;6*+2/p-13
InChIKeyAJNKCCWSWNBCDP-UHFFFAOYSA-A
XLogP36.05
TPSA214.58 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002613.87
LogP ≤ 536.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157135100?
The IUPAC name of CID 157135100 (CID 157135100) is not available.
What is the SMILES notation for CID 157135100?
The canonical SMILES for CID 157135100 is CCc1cc(C)nc2c(O[Al]Oc3ccc(C)cc3)cccc12.Cc1cc(C)c2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)cc(O[Al]Oc2cccc3c(C)cc(C)nc23)c1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.[C-]#[N+]c1ccc(O[Al]Oc2ccccc2C)c2nc(C)ccc12.
What is the InChIKey of CID 157135100?
The InChIKey is AJNKCCWSWNBCDP-UHFFFAOYSA-A. The full InChI is InChI=1S/C21H21Si.C14H22O.C12H13NO.C12H10O.C11H8F3NO.C11H8N2O.3C11H11NO.C10H9NO.C10H8O.C8H10O.2C7H8O.7Al/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;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;3*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(2)5-8(9)4-6;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;;;;;;;/h4-15H,1-3H3;7-9,15H,1-6H3;4-7,14H,3H2,1-2H3;1-9,13H;2-5,16H,1H3;3-6,14H,1H3;3*3-6,13H,1-2H3;2-6,12H,1H3;1-7,11H;3-5,9H,1-2H3;2*2-5,8H,1H3;;;;;;;/q;;;;;;;;;;;;;;+1;6*+2/p-13.
What are the key properties of CID 157135100?
CID 157135100 has a molecular weight of 2613.87 g/mol, XLogP of 36.05, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157135100 is sourced from PubChem (CID 157135100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).