CID 158943058

C126H105Al5N5O10 — CID 158943058

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/C24H18O.C18H14O.C14H22O.5C10H9NO.2C10H8O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;/h1-17,25H;1-13,19H;7-9,15H,1-6H3;5*2-6,12H,1H3;2*1-7,11H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyJKMMLQFAHPQSPI-UHFFFAOYSA-D
MW1984.16 g/mol
LogP30.91
Rot. Bonds25

About CID 158943058

CID 158943058 (PubChem CID 158943058) has the molecular formula C126H105Al5N5O10 and a molecular weight of 1984.16 g/mol.

Molecular Properties

Compound NameCID 158943058
PubChem CID158943058
Molecular FormulaC126H105Al5N5O10
Molecular Weight1984.16 g/mol
Exact Mass1982.69
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/C24H18O.C18H14O.C14H22O.5C10H9NO.2C10H8O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;/h1-17,25H;1-13,19H;7-9,15H,1-6H3;5*2-6,12H,1H3;2*1-7,11H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyJKMMLQFAHPQSPI-UHFFFAOYSA-D
XLogP30.91
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001984.16
LogP ≤ 530.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 158943058?
The IUPAC name of CID 158943058 (CID 158943058) is not available.
What is the SMILES notation for CID 158943058?
The canonical SMILES for CID 158943058 is Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1.
What is the InChIKey of CID 158943058?
The InChIKey is JKMMLQFAHPQSPI-UHFFFAOYSA-D. The full InChI is InChI=1S/C24H18O.C18H14O.C14H22O.5C10H9NO.2C10H8O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;/h1-17,25H;1-13,19H;7-9,15H,1-6H3;5*2-6,12H,1H3;2*1-7,11H;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 158943058?
CID 158943058 has a molecular weight of 1984.16 g/mol, XLogP of 30.91, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158943058 is sourced from PubChem (CID 158943058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).