3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine

C43H31N3 — CID 58410211

About 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410211) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 58410211
• Molecular Formula: C43H31N3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: Cc1cc(C)c(-n2c3ccccc3c3cc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)ccc32)c(C)c1
• InChI: InChI=1S/C43H31N3/c1-26-21-27(2)43(28(3)22-26)46-39-18-9-8-15-34(39)37-24-30(19-20-40(37)46)29-11-10-12-31(23-29)38-25-44-41-35-16-6-4-13-32(35)33-14-5-7-17-36(33)42(41)45-38/h4-25H,1-3H3
• InChIKey: FPEJPSODNLZNCE-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	11.29
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-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 58410211) is 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine is Cc1cc(C)c(-n2c3ccccc3c3cc(-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)ccc32)c(C)c1.

What is the InChIKey of 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is FPEJPSODNLZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-26-21-27(2)43(28(3)22-26)46-39-18-9-8-15-34(39)37-24-30(19-20-40(37)46)29-11-10-12-31(23-29)38-25-44-41-35-16-6-4-13-32(35)33-14-5-7-17-36(33)42(41)45-38/h4-25H,1-3H3.

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

3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 589.74 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-(2,4,6-trimethylphenyl)carbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).