2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline

C72H44N4 — CID 88865382

About 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline

2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 88865382) has the molecular formula C72H44N4 and a molecular weight of 965.17 g/mol. Its IUPAC name is 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 88865382
• Molecular Formula: C72H44N4
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.36
• IUPAC Name: 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cc(-c5ccc(-c6cccc(-c7ccccn7)n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)c4cccc-3c24)cc1
• InChI: InChI=1S/C72H44N4/c1-3-14-49(15-4-1)66-58-19-7-8-20-59(58)67(50-16-5-2-6-17-50)70-61-38-37-56(57-21-11-22-60(68(57)61)69(66)70)55-43-53(45-26-30-47(31-27-45)62-24-12-25-65(75-62)64-23-9-10-40-73-64)42-54(44-55)46-28-32-48(33-29-46)63-39-36-52-35-34-51-18-13-41-74-71(51)72(52)76-63/h1-44H
• InChIKey: GZIMJEFMFCGPRX-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 88865382) is 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4cc(-c5ccc(-c6cccc(-c7ccccn7)n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)c4cccc-3c24)cc1.

What is the InChIKey of 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is GZIMJEFMFCGPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N4/c1-3-14-49(15-4-1)66-58-19-7-8-20-59(58)67(50-16-5-2-6-17-50)70-61-38-37-56(57-21-11-22-60(68(57)61)69(66)70)55-43-53(45-26-30-47(31-27-45)62-24-12-25-65(75-62)64-23-9-10-40-73-64)42-54(44-55)46-28-32-48(33-29-46)63-39-36-52-35-34-51-18-13-41-74-71(51)72(52)76-63/h1-44H.

What are the key properties of 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 965.17 g/mol, XLogP of 18.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 88865382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).