2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol

C34H25N5O — CID 162152915

About 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol

2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol (PubChem CID 162152915) has the molecular formula C34H25N5O and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol
• PubChem CID: 162152915
• Molecular Formula: C34H25N5O
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol
• SMILES: CC(C)(O)c1nc2c3cccnc3c3cccnc3n2c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C34H25N5O/c1-34(2,40)31-30(39-32-24(13-9-19-36-32)29-25(33(39)37-31)14-8-18-35-29)21-16-17-28-26(20-21)23-12-6-7-15-27(23)38(28)22-10-4-3-5-11-22/h3-20,40H,1-2H3
• InChIKey: SIXLUMYAZWTNLP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 68.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
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 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol?

The IUPAC name of 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol (CID 162152915) is 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol.

What is the SMILES notation for 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol?

The canonical SMILES for 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol is CC(C)(O)c1nc2c3cccnc3c3cccnc3n2c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol?

The InChIKey is SIXLUMYAZWTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O/c1-34(2,40)31-30(39-32-24(13-9-19-36-32)29-25(33(39)37-31)14-8-18-35-29)21-16-17-28-26(20-21)23-12-6-7-15-27(23)38(28)22-10-4-3-5-11-22/h3-20,40H,1-2H3.

What are the key properties of 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol?

2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol has a molecular weight of 519.61 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol is sourced from PubChem (CID 162152915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).