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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene

C36H24AlN3O3 — CID 58224810

IUPAC14,16,35-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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene
SMILESc1cc2nc(c1)C1c3cccc(n3)C3c4cccc(n4)C2c2ccccc2O[Al](Oc2ccccc21)Oc1ccccc13
InChIInChI=1S/C36H27N3O3.Al/c40-31-19-4-1-10-22(31)34-25-13-7-15-27(37-25)35(23-11-2-5-20-32(23)41)29-17-9-18-30(39-29)36(24-12-3-6-21-33(24)42)28-16-8-14-26(34)38-28;/h1-21,34-36,40-42H;/q;+3/p-3
InChIKeyRVEBYTXAXDCVGT-UHFFFAOYSA-K
MW573.59 g/mol
LogP6.87
Rot. Bonds

About 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene

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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene (PubChem CID 58224810) has the molecular formula C36H24AlN3O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene.

Molecular Properties

Compound Name14,16,35-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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene
PubChem CID58224810
Molecular FormulaC36H24AlN3O3
Molecular Weight573.59 g/mol
Exact Mass573.16
IUPAC Name14,16,35-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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene
SMILESc1cc2nc(c1)C1c3cccc(n3)C3c4cccc(n4)C2c2ccccc2O[Al](Oc2ccccc21)Oc1ccccc13
InChIInChI=1S/C36H27N3O3.Al/c40-31-19-4-1-10-22(31)34-25-13-7-15-27(37-25)35(23-11-2-5-20-32(23)41)29-17-9-18-30(39-29)36(24-12-3-6-21-33(24)42)28-16-8-14-26(34)38-28;/h1-21,34-36,40-42H;/q;+3/p-3
InChIKeyRVEBYTXAXDCVGT-UHFFFAOYSA-K
XLogP6.87
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene?
The IUPAC name of 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene (CID 58224810) is 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene.
What is the SMILES notation for 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene?
The canonical SMILES for 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene is c1cc2nc(c1)C1c3cccc(n3)C3c4cccc(n4)C2c2ccccc2O[Al](Oc2ccccc21)Oc1ccccc13.
What is the InChIKey of 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene?
The InChIKey is RVEBYTXAXDCVGT-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H27N3O3.Al/c40-31-19-4-1-10-22(31)34-25-13-7-15-27(37-25)35(23-11-2-5-20-32(23)41)29-17-9-18-30(39-29)36(24-12-3-6-21-33(24)42)28-16-8-14-26(34)38-28;/h1-21,34-36,40-42H;/q;+3/p-3.
What are the key properties of 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene?
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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene has a molecular weight of 573.59 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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),3,5,8,10,12,17,19,21,24,26,28(36),29,31,33,37,39,41(43)-octadecaene is sourced from PubChem (CID 58224810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).