9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine

C44H45BN4O2 — CID 155616463

About 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine

9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine (PubChem CID 155616463) has the molecular formula C44H45BN4O2 and a molecular weight of 672.68 g/mol. Its IUPAC name is 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine.

Molecular Properties

• Compound Name: 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine
• PubChem CID: 155616463
• Molecular Formula: C44H45BN4O2
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.36
• IUPAC Name: 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(B2Oc3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-c3nccn32)c(C(C)(C)C)c1
• InChI: InChI=1S/C44H45BN4O2/c1-42(2,3)28-24-34(43(4,5)6)40(35(25-28)44(7,8)9)45-48-23-22-47-41(48)33-26-29(18-20-38(33)51-45)50-30-17-19-32-31-14-10-11-15-36(31)49(37(32)27-30)39-16-12-13-21-46-39/h10-27H,1-9H3
• InChIKey: KGRSFDAQKVNRJL-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine?

The IUPAC name of 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine (CID 155616463) is 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine.

What is the SMILES notation for 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine?

The canonical SMILES for 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine is CC(C)(C)c1cc(C(C)(C)C)c(B2Oc3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-c3nccn32)c(C(C)(C)C)c1.

What is the InChIKey of 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine?

The InChIKey is KGRSFDAQKVNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45BN4O2/c1-42(2,3)28-24-34(43(4,5)6)40(35(25-28)44(7,8)9)45-48-23-22-47-41(48)33-26-29(18-20-38(33)51-45)50-30-17-19-32-31-14-10-11-15-36(31)49(37(32)27-30)39-16-12-13-21-46-39/h10-27H,1-9H3.

What are the key properties of 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine?

9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine has a molecular weight of 672.68 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-tritert-butylphenyl)imidazo[1,2-c][1,3,2]benzoxazaborinine is sourced from PubChem (CID 155616463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).