2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline

C47H32N2O2 — CID 138573471

About 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline

2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline (PubChem CID 138573471) has the molecular formula C47H32N2O2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 138573471
• Molecular Formula: C47H32N2O2
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.25
• IUPAC Name: 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline
• SMILES: C/C=C(\C)C1(c2ccccc2)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4ccc5ccc6cccnc6c5n4)c2)c1O3
• InChI: InChI=1S/C47H32N2O2/c1-3-29(2)47(34-15-5-4-6-16-34)38-19-8-7-17-36(38)37-27-42-43(28-39(37)47)50-41-20-10-18-35(46(41)51-42)32-12-9-13-33(26-32)40-24-23-31-22-21-30-14-11-25-48-44(30)45(31)49-40/h3-28H,1-2H3/b29-3+
• InChIKey: PJGXMAVBAIRGOF-KHEHHPRCSA-N
• XLogP: 12.30
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline (CID 138573471) is 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline is C/C=C(\C)C1(c2ccccc2)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4ccc5ccc6cccnc6c5n4)c2)c1O3.

What is the InChIKey of 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline?

The InChIKey is PJGXMAVBAIRGOF-KHEHHPRCSA-N. The full InChI is InChI=1S/C47H32N2O2/c1-3-29(2)47(34-15-5-4-6-16-34)38-19-8-7-17-36(38)37-27-42-43(28-39(37)47)50-41-20-10-18-35(46(41)51-42)32-12-9-13-33(26-32)40-24-23-31-22-21-30-14-11-25-48-44(30)45(31)49-40/h3-28H,1-2H3/b29-3+.

What are the key properties of 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline?

2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline has a molecular weight of 656.79 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 138573471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).