11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine

C29H27N5 — CID 159065421

About 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine

11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine (PubChem CID 159065421) has the molecular formula C29H27N5 and a molecular weight of 445.57 g/mol. Its IUPAC name is 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine.

Molecular Properties

• Compound Name: 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine
• PubChem CID: 159065421
• Molecular Formula: C29H27N5
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.23
• IUPAC Name: 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine
• SMILES: CC(C)C1=NC=C(c2ccc3c(c2)c2cncnc2c2cc(-c4cnc(C(C)C)[nH]4)ccc32)C1
• InChI: InChI=1S/C29H27N5/c1-16(2)26-11-20(12-31-26)18-5-7-21-22-8-6-19(27-14-32-29(34-27)17(3)4)10-24(22)28-25(23(21)9-18)13-30-15-33-28/h5-10,12-17H,11H2,1-4H3,(H,32,34)
• InChIKey: MZWLRLYBCAKECJ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
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 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine?

The IUPAC name of 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine (CID 159065421) is 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine.

What is the SMILES notation for 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine?

The canonical SMILES for 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine is CC(C)C1=NC=C(c2ccc3c(c2)c2cncnc2c2cc(-c4cnc(C(C)C)[nH]4)ccc32)C1.

What is the InChIKey of 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine?

The InChIKey is MZWLRLYBCAKECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5/c1-16(2)26-11-20(12-31-26)18-5-7-21-22-8-6-19(27-14-32-29(34-27)17(3)4)10-24(22)28-25(23(21)9-18)13-30-15-33-28/h5-10,12-17H,11H2,1-4H3,(H,32,34).

What are the key properties of 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine?

11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine has a molecular weight of 445.57 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-propan-2-yl-1H-imidazol-5-yl)-6-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 159065421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).