3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

C65H39N3 — CID 58410375

About 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410375) has the molecular formula C65H39N3 and a molecular weight of 862.05 g/mol. Its IUPAC name is 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 58410375
• Molecular Formula: C65H39N3
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.31
• IUPAC Name: 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)ccc32)c1
• InChI: InChI=1S/C65H39N3/c1-3-22-53-46(16-1)47-17-2-4-23-54(47)64-63(53)66-39-60(67-64)44-14-13-15-45(36-44)68-61-27-12-8-21-52(61)55-37-42(33-35-62(55)68)40-28-30-41(31-29-40)43-32-34-51-50-20-7-11-26-58(50)65(59(51)38-43)56-24-9-5-18-48(56)49-19-6-10-25-57(49)65/h1-39H
• InChIKey: VURYMUYOWMCSAD-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	16.38
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-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 58410375) is 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)ccc32)c1.

What is the InChIKey of 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is VURYMUYOWMCSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3/c1-3-22-53-46(16-1)47-17-2-4-23-54(47)64-63(53)66-39-60(67-64)44-14-13-15-45(36-44)68-61-27-12-8-21-52(61)55-37-42(33-35-62(55)68)40-28-30-41(31-29-40)43-32-34-51-50-20-7-11-26-58(50)65(59(51)38-43)56-24-9-5-18-48(56)49-19-6-10-25-57(49)65/h1-39H.

What are the key properties of 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 862.05 g/mol, XLogP of 16.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).