(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate

C43H50AlFN2O4 — CID 155648253

IUPAC(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Al](OC(=O)c1ccc(F)cc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2
InChIInChI=1S/C36H48N2O2.C7H5FO2.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;8-6-3-1-5(2-4-6)7(9)10;/h13-22,39-40H,1-12H3;1-4H,(H,9,10);/q;;+3/p-3/b37-21+,38-22+;;
InChIKeyNMEZZTVTRUNQSC-XIDIDSRISA-K
MW704.86 g/mol
LogP11.13
Rot. Bonds2

About (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate

(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate (PubChem CID 155648253) has the molecular formula C43H50AlFN2O4 and a molecular weight of 704.86 g/mol. Its IUPAC name is (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate
PubChem CID155648253
Molecular FormulaC43H50AlFN2O4
Molecular Weight704.86 g/mol
Exact Mass704.36
IUPAC Name(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Al](OC(=O)c1ccc(F)cc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2
InChIInChI=1S/C36H48N2O2.C7H5FO2.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;8-6-3-1-5(2-4-6)7(9)10;/h13-22,39-40H,1-12H3;1-4H,(H,9,10);/q;;+3/p-3/b37-21+,38-22+;;
InChIKeyNMEZZTVTRUNQSC-XIDIDSRISA-K
XLogP11.13
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate with MolForge

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Related Compounds

14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
CID 20767332
16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
CID 145026364
fluoro 4-fluorobenzoate
CID 145480473
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
CID 100981481
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 142970795
CID 170307924
CID 170307924
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
(4-fluorobenzoyl) pyridine-2-carboxylate
CID 154414835

Frequently Asked Questions

What is the IUPAC name of (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate?
The IUPAC name of (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate (CID 155648253) is (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate.
What is the SMILES notation for (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate?
The canonical SMILES for (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Al](OC(=O)c1ccc(F)cc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2.
What is the InChIKey of (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate?
The InChIKey is NMEZZTVTRUNQSC-XIDIDSRISA-K. The full InChI is InChI=1S/C36H48N2O2.C7H5FO2.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;8-6-3-1-5(2-4-6)7(9)10;/h13-22,39-40H,1-12H3;1-4H,(H,9,10);/q;;+3/p-3/b37-21+,38-22+;;.
What are the key properties of (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate?
(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate has a molecular weight of 704.86 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate is sourced from PubChem (CID 155648253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).