lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride

C44H54AlF2LiN10O3 — CID 162203732

IUPAClithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCc1nnnn1C2(C)C.CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C.[AlH3].[H-].[Li+]
InChIInChI=1S/C23H26FN5O2.C21H24FN5O.Al.Li.4H/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3;1-12(2)19-16(11-28)18(13-5-7-14(22)8-6-13)15-9-10-17-24-25-26-27(17)21(3,4)20(15)23-19;;;;;;/h7-10,13H,6,11-12H2,1-5H3;5-8,12,28H,9-11H2,1-4H3;;;;;;/q;;;+1;;;;-1
InChIKeyHRSZUAQQSSQBMH-UHFFFAOYSA-N
MW842.90 g/mol
LogP3.36
Rot. Bonds7

About lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride

lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride (PubChem CID 162203732) has the molecular formula C44H54AlF2LiN10O3 and a molecular weight of 842.90 g/mol. Its IUPAC name is lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride.

Molecular Properties

Compound Namelithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride
PubChem CID162203732
Molecular FormulaC44H54AlF2LiN10O3
Molecular Weight842.90 g/mol
Exact Mass842.43
IUPAC Namelithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCc1nnnn1C2(C)C.CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C.[AlH3].[H-].[Li+]
InChIInChI=1S/C23H26FN5O2.C21H24FN5O.Al.Li.4H/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3;1-12(2)19-16(11-28)18(13-5-7-14(22)8-6-13)15-9-10-17-24-25-26-27(17)21(3,4)20(15)23-19;;;;;;/h7-10,13H,6,11-12H2,1-5H3;5-8,12,28H,9-11H2,1-4H3;;;;;;/q;;;+1;;;;-1
InChIKeyHRSZUAQQSSQBMH-UHFFFAOYSA-N
XLogP3.36
TPSA159.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride with MolForge

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Related Compounds

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[4-(4-fluorophenyl)-8-methylsulfonyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]methanol
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ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
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ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
[4-(4-fluorophenyl)-5-methoxy-2,6-di(propan-2-yl)-3-pyridinyl]methanol
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methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
CID 160798702
4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
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ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
[4-(4-fluorophenyl)-6-methyl-5-(nitrosomethyl)-2-propan-2-yl-3-pyridinyl]methanol
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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride?
The IUPAC name of lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride (CID 162203732) is lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride.
What is the SMILES notation for lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride?
The canonical SMILES for lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCc1nnnn1C2(C)C.CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride?
The InChIKey is HRSZUAQQSSQBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2.C21H24FN5O.Al.Li.4H/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3;1-12(2)19-16(11-28)18(13-5-7-14(22)8-6-13)15-9-10-17-24-25-26-27(17)21(3,4)20(15)23-19;;;;;;/h7-10,13H,6,11-12H2,1-5H3;5-8,12,28H,9-11H2,1-4H3;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride?
lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride has a molecular weight of 842.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate;[11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaen-12-yl]methanol;hydride is sourced from PubChem (CID 162203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).