N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C78H48N2O2 — CID 153468558

About N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 153468558) has the molecular formula C78H48N2O2 and a molecular weight of 1045.25 g/mol. Its IUPAC name is N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

• Compound Name: N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• PubChem CID: 153468558
• Molecular Formula: C78H48N2O2
• Molecular Weight: 1045.25 g/mol
• Exact Mass: 1044.37
• IUPAC Name: N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5cc6oc7ccc8ccccc8c7c6c6ccccc56)cc4)c4cc5ccccc5cc34)c3cc4oc5ccc6ccccc6c5c4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C78H48N2O2/c1-3-17-49(18-4-1)50-31-37-58(38-32-50)80(70-48-74-78(65-30-16-14-28-63(65)70)76-61-26-12-10-20-52(61)36-44-72(76)82-74)68-42-41-59(66-45-54-21-7-8-22-55(54)46-67(66)68)53-33-39-57(40-34-53)79(56-23-5-2-6-24-56)69-47-73-77(64-29-15-13-27-62(64)69)75-60-25-11-9-19-51(60)35-43-71(75)81-73/h1-48H
• InChIKey: CJUKAGLQSLKZJB-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.25
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The IUPAC name of N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 153468558) is N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

What is the SMILES notation for N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The canonical SMILES for N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5cc6oc7ccc8ccccc8c7c6c6ccccc56)cc4)c4cc5ccccc5cc34)c3cc4oc5ccc6ccccc6c5c4c4ccccc34)cc2)cc1.

What is the InChIKey of N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The InChIKey is CJUKAGLQSLKZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N2O2/c1-3-17-49(18-4-1)50-31-37-58(38-32-50)80(70-48-74-78(65-30-16-14-28-63(65)70)76-61-26-12-10-20-52(61)36-44-72(76)82-74)68-42-41-59(66-45-54-21-7-8-22-55(54)46-67(66)68)53-33-39-57(40-34-53)79(56-23-5-2-6-24-56)69-47-73-77(64-29-15-13-27-62(64)69)75-60-25-11-9-19-51(60)35-43-71(75)81-73/h1-48H.

What are the key properties of N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 1045.25 g/mol, XLogP of 22.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-4-phenylanilino]anthracen-1-yl]phenyl]-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 153468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).