28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene

C27H18N6 — CID 134945447

IUPAC28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
SMILESC1=C/C2=C3\C=CC(=N3)C3=CC=C/C(=C4\C=CC(=N4)C4=CC=C/C(=C5\C=CC(=N5)C(=C1)N2)N4)N3
InChIInChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/b22-16-,23-17-,24-18-,25-19+,26-20+,27-21-
InChIKeySOYWUBHEHCSDJJ-IYSPIGIQSA-N
MW426.48 g/mol
LogP3.80
Rot. Bonds

About 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene

28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene (PubChem CID 134945447) has the molecular formula C27H18N6 and a molecular weight of 426.48 g/mol. Its IUPAC name is 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene.

Molecular Properties

Compound Name28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
PubChem CID134945447
Molecular FormulaC27H18N6
Molecular Weight426.48 g/mol
Exact Mass426.16
IUPAC Name28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
SMILESC1=C/C2=C3\C=CC(=N3)C3=CC=C/C(=C4\C=CC(=N4)C4=CC=C/C(=C5\C=CC(=N5)C(=C1)N2)N4)N3
InChIInChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/b22-16-,23-17-,24-18-,25-19+,26-20+,27-21-
InChIKeySOYWUBHEHCSDJJ-IYSPIGIQSA-N
XLogP3.80
TPSA73.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene with MolForge

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Related Compounds

Platinioporphyrin
CID 129823900
1-fluoro-21,23-dihydro-2H-porphyrin
CID 154001382
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.16,9.112,15]tetracosa-1(21),2(24),3,5,7,9,11,13,15,17,19-undecaene
CID 85612129
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.16,9.110,13]tetracosa-1,3,5(24),6(23),7,9,11,13,15,17,19-undecaene
CID 85612130
Rhodioporphyrin
CID 129652942
Selenaporphyrin
CID 129737242
28,30,31,32-Tetraza-29,33-diazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
CID 134945448
28,30,32-Triaza-29,31,33-triazoniaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene
CID 134945449
45,46,47,48,49,50,51,52,53,54-Decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene
CID 147272901
23,24,25,26-Tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(23),2,4,6,8,10,12(25),13,15,17,19,21-dodecaene
CID 162415039
Palladioporphyrin
CID 168355171
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16(22),17,19-undecaene
CID 176430936

Frequently Asked Questions

What is the IUPAC name of 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The IUPAC name of 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene (CID 134945447) is 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene.
What is the SMILES notation for 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The canonical SMILES for 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene is C1=C/C2=C3\C=CC(=N3)C3=CC=C/C(=C4\C=CC(=N4)C4=CC=C/C(=C5\C=CC(=N5)C(=C1)N2)N4)N3.
What is the InChIKey of 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
The InChIKey is SOYWUBHEHCSDJJ-IYSPIGIQSA-N. The full InChI is InChI=1S/C27H18N6/c1-4-16-22-10-12-24(31-22)18-6-2-8-20(29-18)26-14-15-27(33-26)21-9-3-7-19(30-21)25-13-11-23(32-25)17(5-1)28-16/h1-15,28-30H/b22-16-,23-17-,24-18-,25-19+,26-20+,27-21-.
What are the key properties of 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene?
28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene has a molecular weight of 426.48 g/mol, XLogP of 3.80, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28,29,30,31,32,33-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1,3,5(33),6,8,10,12,14(31),15,17,19,21,23(29),24,26-pentadecaene is sourced from PubChem (CID 134945447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).