4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline

C85H54N8 — CID 134175808

About 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline

4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134175808) has the molecular formula C85H54N8 and a molecular weight of 1187.42 g/mol. Its IUPAC name is 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• PubChem CID: 134175808
• Molecular Formula: C85H54N8
• Molecular Weight: 1187.42 g/mol
• Exact Mass: 1186.45
• IUPAC Name: 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• SMILES: CC1(C)c2ccc(-c3cc(-c4cccc(-c5ncccn5)c4)nc4c3ccc3ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)nc34)cc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ncccn8)cc7)nc6c5n4)c3)cc21
• InChI: InChI=1S/C85H54N8/c1-85(2)73-36-30-60(48-72(73)68-34-29-57(49-74(68)85)56-13-7-15-61(44-56)76-38-32-53-25-24-52-31-37-75(90-79(52)80(53)91-76)51-22-26-55(27-23-51)83-86-40-10-41-87-83)71-50-78(63-17-9-18-64(46-63)84-88-42-11-43-89-84)93-82-69(71)35-28-54-33-39-77(92-81(54)82)62-16-8-14-58(45-62)70-47-59-12-3-4-19-65(59)66-20-5-6-21-67(66)70/h3-50H,1-2H3
• InChIKey: ZOTDKVBBWWZHHW-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.42
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The IUPAC name of 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline (CID 134175808) is 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The canonical SMILES for 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline is CC1(C)c2ccc(-c3cc(-c4cccc(-c5ncccn5)c4)nc4c3ccc3ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)nc34)cc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ncccn8)cc7)nc6c5n4)c3)cc21.

What is the InChIKey of 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The InChIKey is ZOTDKVBBWWZHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54N8/c1-85(2)73-36-30-60(48-72(73)68-34-29-57(49-74(68)85)56-13-7-15-61(44-56)76-38-32-53-25-24-52-31-37-75(90-79(52)80(53)91-76)51-22-26-55(27-23-51)83-86-40-10-41-87-83)71-50-78(63-17-9-18-64(46-63)84-88-42-11-43-89-84)93-82-69(71)35-28-54-33-39-77(92-81(54)82)62-16-8-14-58(45-62)70-47-59-12-3-4-19-65(59)66-20-5-6-21-67(66)70/h3-50H,1-2H3.

What are the key properties of 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 1187.42 g/mol, XLogP of 21.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134175808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).