3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine

C55H37N3 — CID 129075895

About 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075895) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075895
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C1=CC2C=C(C3C=c4ccc(-n5c6ccccc6c6ccccc65)cc4=CC3)C=CC2=CC(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)=C1
• InChI: InChI=1S/C55H37N3/c1-3-19-49-45(15-1)46-16-2-4-20-50(46)55-54(49)56-34-51(57-55)43-14-10-13-37(32-43)35-11-9-12-36-30-39(24-23-38(36)29-35)40-25-26-42-33-44(28-27-41(42)31-40)58-52-21-7-5-17-47(52)48-18-6-8-22-53(48)58/h1-24,26-34,36,40H,25H2
• InChIKey: LDXILDNIWCAAHO-UHFFFAOYSA-N
• XLogP: 11.97
• 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	11.97
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 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075895) is 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=CC2C=C(C3C=c4ccc(-n5c6ccccc6c6ccccc65)cc4=CC3)C=CC2=CC(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)=C1.

What is the InChIKey of 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is LDXILDNIWCAAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-3-19-49-45(15-1)46-16-2-4-20-50(46)55-54(49)56-34-51(57-55)43-14-10-13-37(32-43)35-11-9-12-36-30-39(24-23-38(36)29-35)40-25-26-42-33-44(28-27-41(42)31-40)58-52-21-7-5-17-47(52)48-18-6-8-22-53(48)58/h1-24,26-34,36,40H,25H2.

What are the key properties of 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 739.92 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)-9aH-benzo[7]annulen-6-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).