9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole

C89H54N2 — CID 59236178

About 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole

9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole (PubChem CID 59236178) has the molecular formula C89H54N2 and a molecular weight of 1151.42 g/mol. Its IUPAC name is 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
• PubChem CID: 59236178
• Molecular Formula: C89H54N2
• Molecular Weight: 1151.42 g/mol
• Exact Mass: 1150.43
• IUPAC Name: 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3)cc21
• InChI: InChI=1S/C89H54N2/c1-3-19-65-63(17-1)53-87(73-25-7-5-21-67(65)73)90-83-31-15-11-27-75(83)77-49-59(43-47-85(77)90)55-33-37-57(38-34-55)61-41-45-71-72-46-42-62(52-82(72)89(81(71)51-61)79-29-13-9-23-69(79)70-24-10-14-30-80(70)89)58-39-35-56(36-40-58)60-44-48-86-78(50-60)76-28-12-16-32-84(76)91(86)88-54-64-18-2-4-20-66(64)68-22-6-8-26-74(68)88/h1-54H
• InChIKey: VMONMBSETCQQFX-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.42
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole?

The IUPAC name of 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole (CID 59236178) is 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole.

What is the SMILES notation for 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole?

The canonical SMILES for 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3)cc21.

What is the InChIKey of 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole?

The InChIKey is VMONMBSETCQQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H54N2/c1-3-19-65-63(17-1)53-87(73-25-7-5-21-67(65)73)90-83-31-15-11-27-75(83)77-49-59(43-47-85(77)90)55-33-37-57(38-34-55)61-41-45-71-72-46-42-62(52-82(72)89(81(71)51-61)79-29-13-9-23-69(79)70-24-10-14-30-80(70)89)58-39-35-56(36-40-58)60-44-48-86-78(50-60)76-28-12-16-32-84(76)91(86)88-54-64-18-2-4-20-66(64)68-22-6-8-26-74(68)88/h1-54H.

What are the key properties of 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole?

9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole has a molecular weight of 1151.42 g/mol, XLogP of 23.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole is sourced from PubChem (CID 59236178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).