3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine

C46H31N3 — CID 88905728

About 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88905728) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88905728
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C1=Cc2c(n(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc23)CC1
• InChI: InChI=1S/C46H31N3/c1-2-11-30(12-3-1)31-21-24-35(25-22-31)49-43-20-9-8-17-38(43)41-28-33(23-26-44(41)49)32-13-10-14-34(27-32)42-29-47-45-39-18-6-4-15-36(39)37-16-5-7-19-40(37)46(45)48-42/h1-8,10-19,21-29H,9,20H2
• InChIKey: OVCOWRJEUIPNGV-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.84
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-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 88905728) is 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=Cc2c(n(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)cc23)CC1.

What is the InChIKey of 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is OVCOWRJEUIPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-2-11-30(12-3-1)31-21-24-35(25-22-31)49-43-20-9-8-17-38(43)41-28-33(23-26-44(41)49)32-13-10-14-34(27-32)42-29-47-45-39-18-6-4-15-36(39)37-16-5-7-19-40(37)46(45)48-42/h1-8,10-19,21-29H,9,20H2.

What are the key properties of 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 625.78 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88905728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).