3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C61H41N3 — CID 129064194

About 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064194) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064194
• Molecular Formula: C61H41N3
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.33
• IUPAC Name: 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc3)ccc2-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
• InChI: InChI=1S/C61H41N3/c1-61(2)54-34-41(27-30-48(54)49-31-28-42(35-55(49)61)43-29-32-51-50-19-10-11-22-57(50)64(58(51)36-43)45-15-4-3-5-16-45)39-25-23-38(24-26-39)40-13-12-14-44(33-40)56-37-62-59-52-20-8-6-17-46(52)47-18-7-9-21-53(47)60(59)63-56/h3-37H,1-2H3
• InChIKey: QDZNCIVEOYGONP-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	16.01
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-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064194) is 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc3)ccc2-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.

What is the InChIKey of 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is QDZNCIVEOYGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-61(2)54-34-41(27-30-48(54)49-31-28-42(35-55(49)61)43-29-32-51-50-19-10-11-22-57(50)64(58(51)36-43)45-15-4-3-5-16-45)39-25-23-38(24-26-39)40-13-12-14-44(33-40)56-37-62-59-52-20-8-6-17-46(52)47-18-7-9-21-53(47)60(59)63-56/h3-37H,1-2H3.

What are the key properties of 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 816.02 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).