N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide

C90H102N6O12 — CID 139789428

About N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide

N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide (PubChem CID 139789428) has the molecular formula C90H102N6O12 and a molecular weight of 1459.84 g/mol. Its IUPAC name is N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide
• PubChem CID: 139789428
• Molecular Formula: C90H102N6O12
• Molecular Weight: 1459.84 g/mol
• Exact Mass: 1458.76
• IUPAC Name: N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide
• SMILES: O=C(NCCCCCOc1cc2c3cc(OCCCCCNC(=O)c4ccccc4)c(OCCCCCNC(=O)c4ccccc4)cc3c3cc(OCCCCCNC(=O)c4ccccc4)c(OCCCCCNC(=O)c4ccccc4)cc3c2cc1OCCCCCNC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C90H102N6O12/c97-85(67-37-13-1-14-38-67)91-49-25-7-31-55-103-79-61-73-74(62-80(79)104-56-32-8-26-50-92-86(98)68-39-15-2-16-40-68)76-64-82(106-58-34-10-28-52-94-88(100)70-43-19-4-20-44-70)84(108-60-36-12-30-54-96-90(102)72-47-23-6-24-48-72)66-78(76)77-65-83(107-59-35-11-29-53-95-89(101)71-45-21-5-22-46-71)81(63-75(73)77)105-57-33-9-27-51-93-87(99)69-41-17-3-18-42-69/h1-6,13-24,37-48,61-66H,7-12,25-36,49-60H2,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,95,101)(H,96,102)
• InChIKey: NAOOHDSKPKIZEI-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.84
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide?

The IUPAC name of N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide (CID 139789428) is N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide.

What is the SMILES notation for N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide?

The canonical SMILES for N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide is O=C(NCCCCCOc1cc2c3cc(OCCCCCNC(=O)c4ccccc4)c(OCCCCCNC(=O)c4ccccc4)cc3c3cc(OCCCCCNC(=O)c4ccccc4)c(OCCCCCNC(=O)c4ccccc4)cc3c2cc1OCCCCCNC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide?

The InChIKey is NAOOHDSKPKIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102N6O12/c97-85(67-37-13-1-14-38-67)91-49-25-7-31-55-103-79-61-73-74(62-80(79)104-56-32-8-26-50-92-86(98)68-39-15-2-16-40-68)76-64-82(106-58-34-10-28-52-94-88(100)70-43-19-4-20-44-70)84(108-60-36-12-30-54-96-90(102)72-47-23-6-24-48-72)66-78(76)77-65-83(107-59-35-11-29-53-95-89(101)71-45-21-5-22-46-71)81(63-75(73)77)105-57-33-9-27-51-93-87(99)69-41-17-3-18-42-69/h1-6,13-24,37-48,61-66H,7-12,25-36,49-60H2,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,95,101)(H,96,102).

What are the key properties of N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide?

N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide has a molecular weight of 1459.84 g/mol, XLogP of 17.02, 48 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide is sourced from PubChem (CID 139789428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).