11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene

C36H21AlF3N3O3 — CID 58224752

IUPAC11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene
SMILESFc1ccc2c(c1)O[Al]1Oc3cc(F)ccc3C3c4cccc(n4)C2c2cccc(n2)C(c2cccc3n2)c2ccc(F)cc2O1
InChIInChI=1S/C36H24F3N3O3.Al/c37-19-10-13-22(31(43)16-19)34-25-4-1-5-26(40-25)35(23-14-11-20(38)17-32(23)44)28-7-3-9-30(42-28)36(29-8-2-6-27(34)41-29)24-15-12-21(39)18-33(24)45;/h1-18,34-36,43-45H;/q;+3/p-3
InChIKeyNCNGYVNRAJMSOT-UHFFFAOYSA-K
MW627.56 g/mol
LogP7.29
Rot. Bonds

About 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene

11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene (PubChem CID 58224752) has the molecular formula C36H21AlF3N3O3 and a molecular weight of 627.56 g/mol. Its IUPAC name is 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene.

Molecular Properties

Compound Name11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene
PubChem CID58224752
Molecular FormulaC36H21AlF3N3O3
Molecular Weight627.56 g/mol
Exact Mass627.14
IUPAC Name11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene
SMILESFc1ccc2c(c1)O[Al]1Oc3cc(F)ccc3C3c4cccc(n4)C2c2cccc(n2)C(c2cccc3n2)c2ccc(F)cc2O1
InChIInChI=1S/C36H24F3N3O3.Al/c37-19-10-13-22(31(43)16-19)34-25-4-1-5-26(40-25)35(23-14-11-20(38)17-32(23)44)28-7-3-9-30(42-28)36(29-8-2-6-27(34)41-29)24-15-12-21(39)18-33(24)45;/h1-18,34-36,43-45H;/q;+3/p-3
InChIKeyNCNGYVNRAJMSOT-UHFFFAOYSA-K
XLogP7.29
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene?
The IUPAC name of 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene (CID 58224752) is 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene.
What is the SMILES notation for 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene?
The canonical SMILES for 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene is Fc1ccc2c(c1)O[Al]1Oc3cc(F)ccc3C3c4cccc(n4)C2c2cccc(n2)C(c2cccc3n2)c2ccc(F)cc2O1.
What is the InChIKey of 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene?
The InChIKey is NCNGYVNRAJMSOT-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H24F3N3O3.Al/c37-19-10-13-22(31(43)16-19)34-25-4-1-5-26(40-25)35(23-14-11-20(38)17-32(23)44)28-7-3-9-30(42-28)36(29-8-2-6-27(34)41-29)24-15-12-21(39)18-33(24)45;/h1-18,34-36,43-45H;/q;+3/p-3.
What are the key properties of 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene?
11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene has a molecular weight of 627.56 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,19,32-trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene is sourced from PubChem (CID 58224752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).