6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C55H37N3 — CID 129064129

About 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129064129) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129064129
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5c6ccccc6c6nccnc6c5c4)cc3)ccc2-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
• InChI: InChI=1S/C55H37N3/c1-55(2)49-31-37(35-18-16-34(17-19-35)36-20-24-42-41-12-6-7-14-47(41)53-54(48(42)30-36)57-29-28-56-53)21-25-43(49)44-26-22-38(32-50(44)55)39-23-27-46-45-13-8-9-15-51(45)58(52(46)33-39)40-10-4-3-5-11-40/h3-33H,1-2H3
• InChIKey: NCBSTOBDUROCGB-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.34
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 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129064129) is 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4ccc5c6ccccc6c6nccnc6c5c4)cc3)ccc2-c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.

What is the InChIKey of 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is NCBSTOBDUROCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-55(2)49-31-37(35-18-16-34(17-19-35)36-20-24-42-41-12-6-7-14-47(41)53-54(48(42)30-36)57-29-28-56-53)21-25-43(49)44-26-22-38(32-50(44)55)39-23-27-46-45-13-8-9-15-51(45)58(52(46)33-39)40-10-4-3-5-11-40/h3-33H,1-2H3.

What are the key properties of 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 739.92 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129064129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).