18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

C36H22N6 — CID 118205032

About 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (PubChem CID 118205032) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
• PubChem CID: 118205032
• Molecular Formula: C36H22N6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.19
• IUPAC Name: 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5cccc6c5c5c4cncc5n4nccc64)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C36H22N6/c1-3-8-23(9-4-1)28-20-29(40-36(39-28)25-10-5-2-6-11-25)24-14-16-26(17-15-24)41-31-13-7-12-27-30-18-19-38-42(30)33-22-37-21-32(41)35(33)34(27)31/h1-22H
• InChIKey: HLOJTLHXVBZFSX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	8.21
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 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The IUPAC name of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (CID 118205032) is 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The canonical SMILES for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is c1ccc(-c2cc(-c3ccc(-n4c5cccc6c5c5c4cncc5n4nccc64)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The InChIKey is HLOJTLHXVBZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6/c1-3-8-23(9-4-1)28-20-29(40-36(39-28)25-10-5-2-6-11-25)24-14-16-26(17-15-24)41-31-13-7-12-27-30-18-19-38-42(30)33-22-37-21-32(41)35(33)34(27)31/h1-22H.

What are the key properties of 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene has a molecular weight of 538.61 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is sourced from PubChem (CID 118205032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).