lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C56H44AlLiN6O6 — CID 161439921

About lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 161439921) has the molecular formula C56H44AlLiN6O6 and a molecular weight of 930.93 g/mol. Its IUPAC name is lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 161439921
• Molecular Formula: C56H44AlLiN6O6
• Molecular Weight: 930.93 g/mol
• Exact Mass: 930.33
• IUPAC Name: lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• SMILES: COc1ccc(CN2C(=O)c3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1.COc1ccc(CN2C(=O)c3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2O)cc1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C28H21N3O3.C28H19N3O3.Al.Li.4H/c2*1-34-16-12-10-15(11-13-16)14-31-27(32)23-21-17-6-2-4-8-19(17)29-25(21)26-22(24(23)28(31)33)18-7-3-5-9-20(18)30-26;;;;;;/h2-13,27,29-30,32H,14H2,1H3;2-13,29-30H,14H2,1H3;;;;;;/q;;;+1;;;;-1
• InChIKey: VEDGAKKEKXJJOR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 159.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.93
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 161439921) is lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is COc1ccc(CN2C(=O)c3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1.COc1ccc(CN2C(=O)c3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2O)cc1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is VEDGAKKEKXJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3.C28H19N3O3.Al.Li.4H/c2*1-34-16-12-10-15(11-13-16)14-31-27(32)23-21-17-6-2-4-8-19(17)29-25(21)26-22(24(23)28(31)33)18-7-3-5-9-20(18)30-26;;;;;;/h2-13,27,29-30,32H,14H2,1H3;2-13,29-30H,14H2,1H3;;;;;;/q;;;+1;;;;-1.

What are the key properties of lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 930.93 g/mol, XLogP of 7.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;hydride;14-hydroxy-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one;13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 161439921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).