15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C53H32N2O — CID 122469108

About 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469108) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122469108
• Molecular Formula: C53H32N2O
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.25
• IUPAC Name: 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: c1ccc2c(c1)Oc1cccc3nc(-c4ccc(-c5ccc6c(-c7ccc8ccccc8c7)c7ccccc7c(-c7ccc8ccccc8c7)c6c5)cc4)n-2c13
• InChI: InChI=1S/C53H32N2O/c1-3-12-37-30-40(26-22-33(37)10-1)50-42-14-5-6-15-43(42)51(41-27-23-34-11-2-4-13-38(34)31-41)45-32-39(28-29-44(45)50)35-20-24-36(25-21-35)53-54-46-16-9-19-49-52(46)55(53)47-17-7-8-18-48(47)56-49/h1-32H
• InChIKey: VHFMRFYQPLEDPY-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469108) is 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is c1ccc2c(c1)Oc1cccc3nc(-c4ccc(-c5ccc6c(-c7ccc8ccccc8c7)c7ccccc7c(-c7ccc8ccccc8c7)c6c5)cc4)n-2c13.

What is the InChIKey of 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is VHFMRFYQPLEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-3-12-37-30-40(26-22-33(37)10-1)50-42-14-5-6-15-43(42)51(41-27-23-34-11-2-4-13-38(34)31-41)45-32-39(28-29-44(45)50)35-20-24-36(25-21-35)53-54-46-16-9-19-49-52(46)55(53)47-17-7-8-18-48(47)56-49/h1-32H.

What are the key properties of 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 712.85 g/mol, XLogP of 14.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).