a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene

C78H90N6O24 — CID 122216440

About a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene

a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene (PubChem CID 122216440) has the molecular formula C78H90N6O24 and a molecular weight of 1495.60 g/mol. Its IUPAC name is a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene.

Molecular Properties

• Compound Name: a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene
• PubChem CID: 122216440
• Molecular Formula: C78H90N6O24
• Molecular Weight: 1495.60 g/mol
• Exact Mass: 1494.60
• IUPAC Name: a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene
• SMILES: c1ccc2nc3c(nc2c1)OCCOCCOCCOc1cc2c4cc5c(cc4c4cc6c(cc4c2cc1OCCOCCOCCO3)OCCOCCOCCOc1nc2ccccc2nc1OCCOCCOCCO6)OCCOCCOCCOc1nc2ccccc2nc1OCCOCCOCCO5
• InChI: InChI=1S/C78H90N6O24/c1-2-8-62-61(7-1)79-73-74(80-62)104-44-32-92-20-14-86-26-38-98-68-50-56-55(49-67(68)97-37-25-85-13-19-91-31-43-103-73)57-51-69-71(101-41-29-89-17-23-95-35-47-107-76-75(81-63-9-3-4-10-64(63)82-76)105-45-33-93-21-15-87-27-39-99-69)53-59(57)60-54-72-70(52-58(56)60)100-40-28-88-16-22-94-34-46-106-77-78(84-66-12-6-5-11-65(66)83-77)108-48-36-96-24-18-90-30-42-102-72/h1-12,49-54H,13-48H2
• InChIKey: DVJXQFUPCJWJEV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 298.86 Ų
• H-Bond Acceptors: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.60
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene?

The IUPAC name of a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene (CID 122216440) is a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene.

What is the SMILES notation for a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene?

The canonical SMILES for a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene is c1ccc2nc3c(nc2c1)OCCOCCOCCOc1cc2c4cc5c(cc4c4cc6c(cc4c2cc1OCCOCCOCCO3)OCCOCCOCCOc1nc2ccccc2nc1OCCOCCOCCO6)OCCOCCOCCOc1nc2ccccc2nc1OCCOCCOCCO5.

What is the InChIKey of a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene?

The InChIKey is DVJXQFUPCJWJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H90N6O24/c1-2-8-62-61(7-1)79-73-74(80-62)104-44-32-92-20-14-86-26-38-98-68-50-56-55(49-67(68)97-37-25-85-13-19-91-31-43-103-73)57-51-69-71(101-41-29-89-17-23-95-35-47-107-76-75(81-63-9-3-4-10-64(63)82-76)105-45-33-93-21-15-87-27-39-99-69)53-59(57)60-54-72-70(52-58(56)60)100-40-28-88-16-22-94-34-46-106-77-78(84-66-12-6-5-11-65(66)83-77)108-48-36-96-24-18-90-30-42-102-72/h1-12,49-54H,13-48H2.

What are the key properties of a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene?

a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene has a molecular weight of 1495.60 g/mol, XLogP of 8.86, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene is sourced from PubChem (CID 122216440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).