2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)

C69H59AuN6 — CID 171748805

About 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)

2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+) (PubChem CID 171748805) has the molecular formula C69H59AuN6 and a molecular weight of 1169.24 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+).

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)
• PubChem CID: 171748805
• Molecular Formula: C69H59AuN6
• Molecular Weight: 1169.24 g/mol
• Exact Mass: 1168.45
• IUPAC Name: 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)
• SMILES: CC(C)(C)c1c[c-]c(-c2nc(-c3[c-]cc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Au+3].c1ccc2c(c1)c1ccccc1n2-c1ccc2[n-]c3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
• InChI: InChI=1S/C36H22N3.C33H37N3.Au/c1-5-13-33-25(9-1)26-10-2-6-14-34(26)38(33)23-17-19-31-29(21-23)30-22-24(18-20-32(30)37-31)39-35-15-7-3-11-27(35)28-12-4-8-16-36(28)39;1-31(2,3)25-16-10-22(11-17-25)28-34-29(23-12-18-26(19-13-23)32(4,5)6)36-30(35-28)24-14-20-27(21-15-24)33(7,8)9;/h1-22H;10-12,14,16-21H,1-9H3;/q-1;-2;+3
• InChIKey: LZXRWYIMRZINJV-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 62.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.24
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)?

The IUPAC name of 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+) (CID 171748805) is 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+).

What is the SMILES notation for 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)?

The canonical SMILES for 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+) is CC(C)(C)c1c[c-]c(-c2nc(-c3[c-]cc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Au+3].c1ccc2c(c1)c1ccccc1n2-c1ccc2[n-]c3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.

What is the InChIKey of 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)?

The InChIKey is LZXRWYIMRZINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N3.C33H37N3.Au/c1-5-13-33-25(9-1)26-10-2-6-14-34(26)38(33)23-17-19-31-29(21-23)30-22-24(18-20-32(30)37-31)39-35-15-7-3-11-27(35)28-12-4-8-16-36(28)39;1-31(2,3)25-16-10-22(11-17-25)28-34-29(23-12-18-26(19-13-23)32(4,5)6)36-30(35-28)24-14-20-27(21-15-24)33(7,8)9;/h1-22H;10-12,14,16-21H,1-9H3;/q-1;-2;+3.

What are the key properties of 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)?

2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+) has a molecular weight of 1169.24 g/mol, XLogP of 17.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+) is sourced from PubChem (CID 171748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).