3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

C59H38N4 — CID 146548563

About 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (PubChem CID 146548563) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

• Compound Name: 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
• PubChem CID: 146548563
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)n2)cc1
• InChI: InChI=1S/C59H38N4/c1-4-16-39(17-5-1)47-26-15-27-51-57(47)50-35-32-44(37-54(50)60-58(51)41-18-6-2-7-19-41)43-22-14-23-45(36-43)53-38-52(61-59(62-53)42-20-8-3-9-21-42)40-30-33-46(34-31-40)63-55-28-12-10-24-48(55)49-25-11-13-29-56(49)63/h1-38H
• InChIKey: PBLMYDNDKZZNTO-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The IUPAC name of 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (CID 146548563) is 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.

What is the SMILES notation for 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The canonical SMILES for 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)n2)cc1.

What is the InChIKey of 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The InChIKey is PBLMYDNDKZZNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-4-16-39(17-5-1)47-26-15-27-51-57(47)50-35-32-44(37-54(50)60-58(51)41-18-6-2-7-19-41)43-22-14-23-45(36-43)53-38-52(61-59(62-53)42-20-8-3-9-21-42)40-30-33-46(34-31-40)63-55-28-12-10-24-48(55)49-25-11-13-29-56(49)63/h1-38H.

What are the key properties of 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine has a molecular weight of 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).