8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid

C28H22N6O8 — CID 23545481

IUPAC8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid
SMILESO=C(O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CNCc1cc(C(=O)O)cc(n1)-c1cc(C(=O)O)cc(n1)CNC2
InChIInChI=1S/C28H22N6O8/c35-25(36)13-1-17-9-29-10-18-2-15(27(39)40)7-23(33-18)24-8-16(28(41)42)4-20(34-24)12-30-11-19-3-14(26(37)38)6-22(32-19)21(5-13)31-17/h1-8,29-30H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyQHQLTONLUBUEQG-UHFFFAOYSA-N
MW570.52 g/mol
LogP2.29
Rot. Bonds4

About 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid

8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid (PubChem CID 23545481) has the molecular formula C28H22N6O8 and a molecular weight of 570.52 g/mol. Its IUPAC name is 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid.

Molecular Properties

Compound Name8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid
PubChem CID23545481
Molecular FormulaC28H22N6O8
Molecular Weight570.52 g/mol
Exact Mass570.15
IUPAC Name8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid
SMILESO=C(O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CNCc1cc(C(=O)O)cc(n1)-c1cc(C(=O)O)cc(n1)CNC2
InChIInChI=1S/C28H22N6O8/c35-25(36)13-1-17-9-29-10-18-2-15(27(39)40)7-23(33-18)24-8-16(28(41)42)4-20(34-24)12-30-11-19-3-14(26(37)38)6-22(32-19)21(5-13)31-17/h1-8,29-30H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyQHQLTONLUBUEQG-UHFFFAOYSA-N
XLogP2.29
TPSA224.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid with MolForge

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Related Compounds

Bicinchoninic acid
CID 71068
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CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
2-(2-Quinolyl)cinchoninic acid
CID 919750
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
2-Pyridin-2-yl-6-pyridin-3-ylpyridine-4-carboxylic acid
CID 162665504
2-[6-(6-Fluoro-3-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 168275402
2-(6-Pyridin-3-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 168282305

Frequently Asked Questions

What is the IUPAC name of 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid?
The IUPAC name of 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid (CID 23545481) is 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid.
What is the SMILES notation for 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid?
The canonical SMILES for 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid is O=C(O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CNCc1cc(C(=O)O)cc(n1)-c1cc(C(=O)O)cc(n1)CNC2.
What is the InChIKey of 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid?
The InChIKey is QHQLTONLUBUEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O8/c35-25(36)13-1-17-9-29-10-18-2-15(27(39)40)7-23(33-18)24-8-16(28(41)42)4-20(34-24)12-30-11-19-3-14(26(37)38)6-22(32-19)21(5-13)31-17/h1-8,29-30H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid?
8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid has a molecular weight of 570.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17,25-tetracarboxylic acid is sourced from PubChem (CID 23545481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).