6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C58H34O — CID 171045045

About 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 171045045) has the molecular formula C58H34O and a molecular weight of 746.91 g/mol. Its IUPAC name is 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• PubChem CID: 171045045
• Molecular Formula: C58H34O
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.26
• IUPAC Name: 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5c3c(cc3ccccc35)O4)cc(-c3c4c(c(-c5ccccc5)c5ccccc35)-c3cccc5cccc-4c35)c2)cc1
• InChI: InChI=1S/C58H34O/c1-3-14-35(15-4-1)40-30-41(38-28-29-51-50(33-38)47-25-13-24-44-43-21-8-7-18-39(43)34-52(59-51)56(44)47)32-42(31-40)55-46-23-10-9-22-45(46)54(37-16-5-2-6-17-37)57-48-26-11-19-36-20-12-27-49(53(36)48)58(55)57/h1-34H
• InChIKey: AVWWWPMYLSVLST-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The IUPAC name of 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 171045045) is 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5c3c(cc3ccccc35)O4)cc(-c3c4c(c(-c5ccccc5)c5ccccc35)-c3cccc5cccc-4c35)c2)cc1.

What is the InChIKey of 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The InChIKey is AVWWWPMYLSVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34O/c1-3-14-35(15-4-1)40-30-41(38-28-29-51-50(33-38)47-25-13-24-44-43-21-8-7-18-39(43)34-52(59-51)56(44)47)32-42(31-40)55-46-23-10-9-22-45(46)54(37-16-5-2-6-17-37)57-48-26-11-19-36-20-12-27-49(53(36)48)58(55)57/h1-34H.

What are the key properties of 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 746.91 g/mol, XLogP of 16.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 171045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).