CID 157083417

C105H93Al5N5O10 — CID 157083417

IUPAC—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1
InChIInChI=1S/2C12H10O.2C11H11NO.3C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;2*3-6,13H,1-2H3;3*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyADUVWCICCRFLKH-UHFFFAOYSA-D
MW1719.83 g/mol
LogP24.94
Rot. Bonds22

About CID 157083417

CID 157083417 (PubChem CID 157083417) has the molecular formula C105H93Al5N5O10 and a molecular weight of 1719.83 g/mol.

Molecular Properties

Compound NameCID 157083417
PubChem CID157083417
Molecular FormulaC105H93Al5N5O10
Molecular Weight1719.83 g/mol
Exact Mass1718.60
IUPAC Name—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1
InChIInChI=1S/2C12H10O.2C11H11NO.3C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;2*3-6,13H,1-2H3;3*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyADUVWCICCRFLKH-UHFFFAOYSA-D
XLogP24.94
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.83
LogP ≤ 524.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157083417?
The IUPAC name of CID 157083417 (CID 157083417) is not available.
What is the SMILES notation for CID 157083417?
The canonical SMILES for CID 157083417 is Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cc(C)c2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.
What is the InChIKey of CID 157083417?
The InChIKey is ADUVWCICCRFLKH-UHFFFAOYSA-D. The full InChI is InChI=1S/2C12H10O.2C11H11NO.3C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;2*3-6,13H,1-2H3;3*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 157083417?
CID 157083417 has a molecular weight of 1719.83 g/mol, XLogP of 24.94, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157083417 is sourced from PubChem (CID 157083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).