3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine

C59H37N3 — CID 163802532

About 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine

3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine (PubChem CID 163802532) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
• PubChem CID: 163802532
• Molecular Formula: C59H37N3
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.30
• IUPAC Name: 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
• SMILES: C1=Cc2c(c3ccccc3c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)ccc65)c4)cnc23)CC1
• InChI: InChI=1S/C59H37N3/c1-3-22-47-40(16-1)41-17-2-4-23-48(41)58-57(47)60-35-54(61-58)38-14-13-15-39(32-38)62-55-27-12-8-21-46(55)49-33-36(29-31-56(49)62)37-28-30-45-44-20-7-11-26-52(44)59(53(45)34-37)50-24-9-5-18-42(50)43-19-6-10-25-51(43)59/h2-15,17-35H,1,16H2
• InChIKey: NGFVIEIQXGYPEN-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine (CID 163802532) is 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine is C1=Cc2c(c3ccccc3c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)ccc65)c4)cnc23)CC1.

What is the InChIKey of 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?

The InChIKey is NGFVIEIQXGYPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-3-22-47-40(16-1)41-17-2-4-23-48(41)58-57(47)60-35-54(61-58)38-14-13-15-39(32-38)62-55-27-12-8-21-46(55)49-33-36(29-31-56(49)62)37-28-30-45-44-20-7-11-26-52(44)59(53(45)34-37)50-24-9-5-18-42(50)43-19-6-10-25-51(43)59/h2-15,17-35H,1,16H2.

What are the key properties of 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?

3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine has a molecular weight of 787.97 g/mol, XLogP of 14.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 163802532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).