4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

C30H28N6 — CID 134269739

About 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (PubChem CID 134269739) has the molecular formula C30H28N6 and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.

Molecular Properties

• Compound Name: 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
• PubChem CID: 134269739
• Molecular Formula: C30H28N6
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24
• IUPAC Name: 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
• SMILES: CC(C)c1nc2c([nH]1)CCc1cc(-c3ccc4c(c3)c3nccnc3c3[nH]c(C(C)C)nc43)ccc1-2
• InChI: InChI=1S/C30H28N6/c1-15(2)29-33-23-10-7-19-13-17(5-8-20(19)24(23)34-29)18-6-9-21-22(14-18)25-27(32-12-11-31-25)28-26(21)35-30(36-28)16(3)4/h5-6,8-9,11-16H,7,10H2,1-4H3,(H,33,34)(H,35,36)
• InChIKey: OIKYWYGNHNFIOT-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?

The IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (CID 134269739) is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.

What is the SMILES notation for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?

The canonical SMILES for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is CC(C)c1nc2c([nH]1)CCc1cc(-c3ccc4c(c3)c3nccnc3c3[nH]c(C(C)C)nc43)ccc1-2.

What is the InChIKey of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?

The InChIKey is OIKYWYGNHNFIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6/c1-15(2)29-33-23-10-7-19-13-17(5-8-20(19)24(23)34-29)18-6-9-21-22(14-18)25-27(32-12-11-31-25)28-26(21)35-30(36-28)16(3)4/h5-6,8-9,11-16H,7,10H2,1-4H3,(H,33,34)(H,35,36).

What are the key properties of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?

4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene has a molecular weight of 472.60 g/mol, XLogP of 7.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is sourced from PubChem (CID 134269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).