6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C55H39N3 — CID 129075493

About 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075493) has the molecular formula C55H39N3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075493
• Molecular Formula: C55H39N3
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.31
• IUPAC Name: 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cccc(-c5ccc6c7ccccc7c7nccnc7c6c5)c4)cc3)ccc2-c2ccc(N3c4ccccc4C4C=CC=CC43)cc21
• InChI: InChI=1S/C55H39N3/c1-55(2)49-32-39(23-26-43(49)44-27-24-40(33-50(44)55)58-51-16-7-5-13-45(51)46-14-6-8-17-52(46)58)35-20-18-34(19-21-35)36-10-9-11-37(30-36)38-22-25-42-41-12-3-4-15-47(41)53-54(48(42)31-38)57-29-28-56-53/h3-33,45,51H,1-2H3
• InChIKey: IPTABGCRTFDGHP-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	13.97
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-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075493) is 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4cccc(-c5ccc6c7ccccc7c7nccnc7c6c5)c4)cc3)ccc2-c2ccc(N3c4ccccc4C4C=CC=CC43)cc21.

What is the InChIKey of 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is IPTABGCRTFDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3/c1-55(2)49-32-39(23-26-43(49)44-27-24-40(33-50(44)55)58-51-16-7-5-13-45(51)46-14-6-8-17-52(46)58)35-20-18-34(19-21-35)36-10-9-11-37(30-36)38-22-25-42-41-12-3-4-15-47(41)53-54(48(42)31-38)57-29-28-56-53/h3-33,45,51H,1-2H3.

What are the key properties of 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 741.94 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).