16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C35H27N5O — CID 154610692

About 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 154610692) has the molecular formula C35H27N5O and a molecular weight of 533.64 g/mol. Its IUPAC name is 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 154610692
• Molecular Formula: C35H27N5O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.22
• IUPAC Name: 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: CC(C)(C)c1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nccn3c2n1
• InChI: InChI=1S/C35H27N5O/c1-35(2,3)31-16-15-27-24-13-11-22(20-28(24)33-37-18-19-39(33)34(27)38-31)41-23-12-14-26-25-8-4-5-9-29(25)40(30(26)21-23)32-10-6-7-17-36-32/h4-21H,1-3H3
• InChIKey: KNBZDVJKVPEKFZ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 154610692) is 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is CC(C)(C)c1ccc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3c3nccn3c2n1.

What is the InChIKey of 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is KNBZDVJKVPEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O/c1-35(2,3)31-16-15-27-24-13-11-22(20-28(24)33-37-18-19-39(33)34(27)38-31)41-23-12-14-26-25-8-4-5-9-29(25)40(30(26)21-23)32-10-6-7-17-36-32/h4-21H,1-3H3.

What are the key properties of 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 533.64 g/mol, XLogP of 8.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 154610692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).