3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C53H31N5O — CID 123595842

About 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 123595842) has the molecular formula C53H31N5O and a molecular weight of 753.87 g/mol. Its IUPAC name is 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 123595842
• Molecular Formula: C53H31N5O
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.25
• IUPAC Name: 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2oc3ccc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1
• InChI: InChI=1S/C53H31N5O/c1-54-37-23-27-52-44(31-37)43-30-36(22-26-51(43)59-52)46-32-45(33-12-4-2-5-13-33)55-53(56-46)58-48-19-11-9-17-40(48)42-29-35(21-25-50(42)58)34-20-24-49-41(28-34)39-16-8-10-18-47(39)57(49)38-14-6-3-7-15-38/h2-32H
• InChIKey: YUJCMRBHMZSSHD-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 53.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 123595842) is 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is [C-]#[N+]c1ccc2oc3ccc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)cc3c2c1.

What is the InChIKey of 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is YUJCMRBHMZSSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5O/c1-54-37-23-27-52-44(31-37)43-30-36(22-26-51(43)59-52)46-32-45(33-12-4-2-5-13-33)55-53(56-46)58-48-19-11-9-17-40(48)42-29-35(21-25-50(42)58)34-20-24-49-41(28-34)39-16-8-10-18-47(39)57(49)38-14-6-3-7-15-38/h2-32H.

What are the key properties of 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 753.87 g/mol, XLogP of 14.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 123595842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).