28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene

C29H18N6O — CID 45268627

IUPAC28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene
SMILESCCOc1ccc2c3c(nccc13)-c1ccc3nc4c5cccnc5c5ncccc5c4nc3c1N2
InChIInChI=1S/C29H18N6O/c1-2-36-21-10-9-19-22-15(21)11-14-32-23(22)18-7-8-20-29(28(18)33-19)35-27-17-6-4-13-31-25(17)24-16(26(27)34-20)5-3-12-30-24/h3-14,33H,2H2,1H3
InChIKeyMOBKWEYMPJOIOK-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.55
Rot. Bonds2

About 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene

28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene (PubChem CID 45268627) has the molecular formula C29H18N6O and a molecular weight of 466.50 g/mol. Its IUPAC name is 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene.

Molecular Properties

Compound Name28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene
PubChem CID45268627
Molecular FormulaC29H18N6O
Molecular Weight466.50 g/mol
Exact Mass466.15
IUPAC Name28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene
SMILESCCOc1ccc2c3c(nccc13)-c1ccc3nc4c5cccnc5c5ncccc5c4nc3c1N2
InChIInChI=1S/C29H18N6O/c1-2-36-21-10-9-19-22-15(21)11-14-32-23(22)18-7-8-20-29(28(18)33-19)35-27-17-6-4-13-31-25(17)24-16(26(27)34-20)5-3-12-30-24/h3-14,33H,2H2,1H3
InChIKeyMOBKWEYMPJOIOK-UHFFFAOYSA-N
XLogP6.55
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene?
The IUPAC name of 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene (CID 45268627) is 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene.
What is the SMILES notation for 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene?
The canonical SMILES for 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene is CCOc1ccc2c3c(nccc13)-c1ccc3nc4c5cccnc5c5ncccc5c4nc3c1N2.
What is the InChIKey of 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene?
The InChIKey is MOBKWEYMPJOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O/c1-2-36-21-10-9-19-22-15(21)11-14-32-23(22)18-7-8-20-29(28(18)33-19)35-27-17-6-4-13-31-25(17)24-16(26(27)34-20)5-3-12-30-24/h3-14,33H,2H2,1H3.
What are the key properties of 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene?
28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene has a molecular weight of 466.50 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-ethoxy-6,12,15,21,24,32-hexazaoctacyclo[23.7.1.02,23.05,22.07,20.08,13.014,19.029,33]tritriaconta-1(32),2(23),3,5(22),6,8(13),9,11,14(19),15,17,20,25(33),26,28,30-hexadecaene is sourced from PubChem (CID 45268627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).