5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine

C47H30BN5 — CID 168848126

About 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine

5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 168848126) has the molecular formula C47H30BN5 and a molecular weight of 679.63 g/mol. Its IUPAC name is 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

• Compound Name: 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine
• PubChem CID: 168848126
• Molecular Formula: C47H30BN5
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.28
• IUPAC Name: 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine
• SMILES: [2H]c1c([2H])c(-c2nc(N3B(c4ccccc4)c4ccccc4-c4ccccc43)cc(-n3c4ccccc4c4cc([N+]#[C-])ccc43)n2)c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C47H30BN5/c1-49-36-28-29-43-40(30-36)39-20-9-12-22-42(39)52(43)45-31-46(51-47(50-45)34-26-24-33(25-27-34)32-14-4-2-5-15-32)53-44-23-13-10-19-38(44)37-18-8-11-21-41(37)48(53)35-16-6-3-7-17-35/h2-31H/i24D,25D,26D,27D
• InChIKey: GCIKJRFXSOQIBH-ZTHNUDSJSA-N
• XLogP: 10.38
• TPSA: 38.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine?

The IUPAC name of 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine (CID 168848126) is 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine.

What is the SMILES notation for 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine?

The canonical SMILES for 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine is [2H]c1c([2H])c(-c2nc(N3B(c4ccccc4)c4ccccc4-c4ccccc43)cc(-n3c4ccccc4c4cc([N+]#[C-])ccc43)n2)c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine?

The InChIKey is GCIKJRFXSOQIBH-ZTHNUDSJSA-N. The full InChI is InChI=1S/C47H30BN5/c1-49-36-28-29-43-40(30-36)39-20-9-12-22-42(39)52(43)45-31-46(51-47(50-45)34-26-24-33(25-27-34)32-14-4-2-5-15-32)53-44-23-13-10-19-38(44)37-18-8-11-21-41(37)48(53)35-16-6-3-7-17-35/h2-31H/i24D,25D,26D,27D.

What are the key properties of 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine?

5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 679.63 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-isocyanocarbazol-9-yl)-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidin-4-yl]-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).