7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene

C48H28O2 — CID 130190112

About 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene

7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 130190112) has the molecular formula C48H28O2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 130190112
• Molecular Formula: C48H28O2
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.21
• IUPAC Name: 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6c(ccc7oc8c9ccccc9ccc8c76)c5c4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C48H28O2/c1-2-11-31(12-3-1)44-35-14-6-8-16-37(35)45(38-17-9-7-15-36(38)44)32-20-18-29(19-21-32)33-23-26-42-41(28-33)39-25-27-43-46(48(39)49-42)40-24-22-30-10-4-5-13-34(30)47(40)50-43/h1-28H
• InChIKey: PJQXCNHJBFJXMN-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	13.95
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 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene (CID 130190112) is 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6c(ccc7oc8c9ccccc9ccc8c76)c5c4)cc3)c3ccccc23)cc1.

What is the InChIKey of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is PJQXCNHJBFJXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O2/c1-2-11-31(12-3-1)44-35-14-6-8-16-37(35)45(38-17-9-7-15-36(38)44)32-20-18-29(19-21-32)33-23-26-42-41(28-33)39-25-27-43-46(48(39)49-42)40-24-22-30-10-4-5-13-34(30)47(40)50-43/h1-28H.

What are the key properties of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?

7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 636.75 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130190112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).