18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C51H34O — CID 157278594

About 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 157278594) has the molecular formula C51H34O and a molecular weight of 662.83 g/mol. Its IUPAC name is 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 157278594
• Molecular Formula: C51H34O
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.26
• IUPAC Name: 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: CCC1=Cc2ccccc2C1c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5ccccc5c43)c3ccccc23)cc1
• InChI: InChI=1S/C51H34O/c1-2-31-29-34-13-3-4-14-36(34)47(31)32-23-25-33(26-24-32)48-40-18-8-10-20-42(40)49(43-21-11-9-19-41(43)48)35-27-28-45-46(30-35)52-51-44-22-12-6-16-38(44)37-15-5-7-17-39(37)50(45)51/h3-30,47H,2H2,1H3
• InChIKey: BZBWCVRDTUMLFM-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 157278594) is 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CCC1=Cc2ccccc2C1c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5ccccc5c43)c3ccccc23)cc1.

What is the InChIKey of 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is BZBWCVRDTUMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34O/c1-2-31-29-34-13-3-4-14-36(34)47(31)32-23-25-33(26-24-32)48-40-18-8-10-20-42(40)49(43-21-11-9-19-41(43)48)35-27-28-45-46(30-35)52-51-44-22-12-6-16-38(44)37-15-5-7-17-39(37)50(45)51/h3-30,47H,2H2,1H3.

What are the key properties of 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 662.83 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[10-[4-(2-ethyl-1H-inden-1-yl)phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 157278594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).