3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide

C55H68N4 — CID 177115052

About 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide

3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide (PubChem CID 177115052) has the molecular formula C55H68N4 and a molecular weight of 785.18 g/mol. Its IUPAC name is 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide.

Molecular Properties

• Compound Name: 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide
• PubChem CID: 177115052
• Molecular Formula: C55H68N4
• Molecular Weight: 785.18 g/mol
• Exact Mass: 784.54
• IUPAC Name: 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide
• SMILES: CC(C)c1ccccc1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)Cc2cc3c(cc21)C[N+](c1c(C(C)C)cccc1C(C)C)=[C-]N3c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C55H68N4/c1-34(2)43-20-15-16-27-50(43)58-32-56(53-44(35(3)4)21-17-22-45(53)36(5)6)30-41-29-52-42(28-51(41)58)31-57(54-46(37(7)8)23-18-24-47(54)38(9)10)33-59(52)55-48(39(11)12)25-19-26-49(55)40(13)14/h15-29,34-40H,30-31H2,1-14H3
• InChIKey: FBODLMZZQFWFJA-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.18
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide?

The IUPAC name of 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide (CID 177115052) is 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide.

What is the SMILES notation for 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide?

The canonical SMILES for 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide is CC(C)c1ccccc1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)Cc2cc3c(cc21)C[N+](c1c(C(C)C)cccc1C(C)C)=[C-]N3c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide?

The InChIKey is FBODLMZZQFWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N4/c1-34(2)43-20-15-16-27-50(43)58-32-56(53-44(35(3)4)21-17-22-45(53)36(5)6)30-41-29-52-42(28-51(41)58)31-57(54-46(37(7)8)23-18-24-47(54)38(9)10)33-59(52)55-48(39(11)12)25-19-26-49(55)40(13)14/h15-29,34-40H,30-31H2,1-14H3.

What are the key properties of 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide?

3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide has a molecular weight of 785.18 g/mol, XLogP of 15.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide is sourced from PubChem (CID 177115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).