1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)

C60H58AuBN5+ — CID 176643673

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+) (PubChem CID 176643673) has the molecular formula C60H58AuBN5+ and a molecular weight of 1056.94 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+).

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
• PubChem CID: 176643673
• Molecular Formula: C60H58AuBN5+
• Molecular Weight: 1056.94 g/mol
• Exact Mass: 1056.44
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Au+].c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cncc2c43)cc1
• InChI: InChI=1S/C31H38N2.C29H20BN3.Au/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-11-21(12-4-1)32-25-17-9-7-15-23(25)30-24-16-8-10-18-26(24)33(22-13-5-2-6-14-22)28-20-31-19-27(32)29(28)30;/h9-18,20-23H,1-8H3;1-20H;/q;;+1
• InChIKey: JAKVTZMJBYKOBP-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 28.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.94
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+) (CID 176643673) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+).

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+) is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Au+].c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cncc2c43)cc1.

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)?

The InChIKey is JAKVTZMJBYKOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2.C29H20BN3.Au/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-11-21(12-4-1)32-25-17-9-7-15-23(25)30-24-16-8-10-18-26(24)33(22-13-5-2-6-14-22)28-20-31-19-27(32)29(28)30;/h9-18,20-23H,1-8H3;1-20H;/q;;+1.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+) has a molecular weight of 1056.94 g/mol, XLogP of 13.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+) is sourced from PubChem (CID 176643673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).