2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

C67H45NO — CID 89218061

About 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (PubChem CID 89218061) has the molecular formula C67H45NO and a molecular weight of 880.10 g/mol. Its IUPAC name is 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
• PubChem CID: 89218061
• Molecular Formula: C67H45NO
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.35
• IUPAC Name: 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
• SMILES: C1=Cc2c(c(-c3cccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)c3)c3ccccc3c2C2C=CC(c3nc4ccccc4o3)=CC2)CC1
• InChI: InChI=1S/C67H45NO/c1-3-16-46-38-51(34-28-42(46)14-1)65-57-24-9-10-25-58(57)66(52-35-29-43-15-2-4-17-47(43)39-52)60-41-49(36-37-59(60)65)48-18-13-19-50(40-48)64-55-22-7-5-20-53(55)63(54-21-6-8-23-56(54)64)44-30-32-45(33-31-44)67-68-61-26-11-12-27-62(61)69-67/h1-7,9-22,24-30,32-41,44H,8,23,31H2
• InChIKey: BMQNAULLWOSGRE-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (CID 89218061) is 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is C1=Cc2c(c(-c3cccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)c3)c3ccccc3c2C2C=CC(c3nc4ccccc4o3)=CC2)CC1.

What is the InChIKey of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?

The InChIKey is BMQNAULLWOSGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45NO/c1-3-16-46-38-51(34-28-42(46)14-1)65-57-24-9-10-25-58(57)66(52-35-29-43-15-2-4-17-47(43)39-52)60-41-49(36-37-59(60)65)48-18-13-19-50(40-48)64-55-22-7-5-20-53(55)63(54-21-6-8-23-56(54)64)44-30-32-45(33-31-44)67-68-61-26-11-12-27-62(61)69-67/h1-7,9-22,24-30,32-41,44H,8,23,31H2.

What are the key properties of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?

2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole has a molecular weight of 880.10 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 89218061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).