3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)

C27H12N6O6Y6 — CID 91866629

IUPAC3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
SMILESO=C(O)c1ccc2nc3c4nc5cc(C(=O)O)ccc5nc4c4nc5cc(C(=O)O)ccc5nc4c3nc2c1.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C27H12N6O6.6Y/c34-25(35)10-1-4-13-16(7-10)31-22-19(28-13)23-21(30-14-5-2-11(26(36)37)8-17(14)32-23)24-20(22)29-15-6-3-12(27(38)39)9-18(15)33-24;;;;;;/h1-9H,(H,34,35)(H,36,37)(H,38,39);;;;;;
InChIKeyDYNVKTAZHJKWMT-UHFFFAOYSA-N
MW1049.86 g/mol
LogP4.06
Rot. Bonds3

About 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)

3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) (PubChem CID 91866629) has the molecular formula C27H12N6O6Y6 and a molecular weight of 1049.86 g/mol. Its IUPAC name is 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium).

Molecular Properties

Compound Name3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
PubChem CID91866629
Molecular FormulaC27H12N6O6Y6
Molecular Weight1049.86 g/mol
Exact Mass1049.52
IUPAC Name3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
SMILESO=C(O)c1ccc2nc3c4nc5cc(C(=O)O)ccc5nc4c4nc5cc(C(=O)O)ccc5nc4c3nc2c1.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C27H12N6O6.6Y/c34-25(35)10-1-4-13-16(7-10)31-22-19(28-13)23-21(30-14-5-2-11(26(36)37)8-17(14)32-23)24-20(22)29-15-6-3-12(27(38)39)9-18(15)33-24;;;;;;/h1-9H,(H,34,35)(H,36,37)(H,38,39);;;;;;
InChIKeyDYNVKTAZHJKWMT-UHFFFAOYSA-N
XLogP4.06
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001049.86
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) with MolForge

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Related Compounds

2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
CID 118012642
quinoxaline-6-carboxylic acid chloride
CID 86626600
acridino[5,6-b]quinoline-3,10-dicarboxylic acid
CID 91152992
2-bromo-3-(trifluoromethyl)quinoxaline-6-carboxylic acid
CID 22341067
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
phenanthro[9,10-b]quinoxalin-11-yl(phenyl)methanone
CID 3122495
cinnoline-7-carboxylic acid
CID 115014244
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
2,3-dideuterioquinoxaline-6-carboxylic acid
CID 146455224
ethane;quinoline-6-carboxylic acid
CID 91364452
2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
CID 10073215

Frequently Asked Questions

What is the IUPAC name of 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)?
The IUPAC name of 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) (CID 91866629) is 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium).
What is the SMILES notation for 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)?
The canonical SMILES for 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) is O=C(O)c1ccc2nc3c4nc5cc(C(=O)O)ccc5nc4c4nc5cc(C(=O)O)ccc5nc4c3nc2c1.[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)?
The InChIKey is DYNVKTAZHJKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N6O6.6Y/c34-25(35)10-1-4-13-16(7-10)31-22-19(28-13)23-21(30-14-5-2-11(26(36)37)8-17(14)32-23)24-20(22)29-15-6-3-12(27(38)39)9-18(15)33-24;;;;;;/h1-9H,(H,34,35)(H,36,37)(H,38,39);;;;;;.
What are the key properties of 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)?
3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) has a molecular weight of 1049.86 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium) is sourced from PubChem (CID 91866629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).