3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

C59H40N4 — CID 163798768

About 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (PubChem CID 163798768) has the molecular formula C59H40N4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

• Compound Name: 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
• PubChem CID: 163798768
• Molecular Formula: C59H40N4
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.33
• IUPAC Name: 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
• SMILES: C1=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)NC(c2ccccc2)=NC1c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cccc(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C59H40N4/c1-4-16-40(17-5-1)47-26-15-27-51-57(47)50-35-34-44(37-54(50)60-58(51)42-18-6-2-7-19-42)39-30-32-41(33-31-39)52-38-53(62-59(61-52)43-20-8-3-9-21-43)45-22-14-23-46(36-45)63-55-28-12-10-24-48(55)49-25-11-13-29-56(49)63/h1-38,52H,(H,61,62)
• InChIKey: NDDBZTCLBDKRKM-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	1
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-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The IUPAC name of 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (CID 163798768) is 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.

What is the SMILES notation for 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The canonical SMILES for 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is C1=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)NC(c2ccccc2)=NC1c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cccc(-c4ccccc4)c23)cc1.

What is the InChIKey of 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

The InChIKey is NDDBZTCLBDKRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4/c1-4-16-40(17-5-1)47-26-15-27-51-57(47)50-35-34-44(37-54(50)60-58(51)42-18-6-2-7-19-42)39-30-32-41(33-31-39)52-38-53(62-59(61-52)43-20-8-3-9-21-43)45-22-14-23-46(36-45)63-55-28-12-10-24-48(55)49-25-11-13-29-56(49)63/h1-38,52H,(H,61,62).

What are the key properties of 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?

3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine has a molecular weight of 805.00 g/mol, XLogP of 14.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(3-carbazol-9-ylphenyl)-2-phenyl-1,4-dihydropyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 163798768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).