[1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum

C74H58BN5OPt — CID 177090057

About [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum

[1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090057) has the molecular formula C74H58BN5OPt and a molecular weight of 1241.21 g/mol. Its IUPAC name is [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090057
• Molecular Formula: C74H58BN5OPt
• Molecular Weight: 1241.21 g/mol
• Exact Mass: 1240.45
• IUPAC Name: [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])(c1ccccc1-c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cccc3-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)cc1Oc1ccc2c(n1)N1B3c4c(cccc4-2)-c2ccccc2N3c2ccccc21)C(C)C
• InChI: InChI=1S/C74H58BN5O.Pt/c1-48(2)42-51-26-12-13-27-56(51)60-39-38-55(46-69(60)81-70-41-40-63-62-32-21-31-61-59-28-14-15-33-64(59)79-67-36-18-19-37-68(67)80(73(63)76-70)75(79)71(61)62)77-47-78(66-35-17-16-34-65(66)77)72-57(50-24-10-7-11-25-50)29-20-30-58(72)53-43-52(49-22-8-6-9-23-49)44-54(45-53)74(3,4)5;/h6-41,43-46,48H,42H2,1-5H3;/i42D2
• InChIKey: FZBAVWPLFACNFM-HAKWJCHYSA-N
• XLogP: 18.50
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.21
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum (CID 177090057) is [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])(c1ccccc1-c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cccc3-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)cc1Oc1ccc2c(n1)N1B3c4c(cccc4-2)-c2ccccc2N3c2ccccc21)C(C)C.

What is the InChIKey of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is FZBAVWPLFACNFM-HAKWJCHYSA-N. The full InChI is InChI=1S/C74H58BN5O.Pt/c1-48(2)42-51-26-12-13-27-56(51)60-39-38-55(46-69(60)81-70-41-40-63-62-32-21-31-61-59-28-14-15-33-64(59)79-67-36-18-19-37-68(67)80(73(63)76-70)75(79)71(61)62)77-47-78(66-35-17-16-34-65(66)77)72-57(50-24-10-7-11-25-50)29-20-30-58(72)53-43-52(49-22-8-6-9-23-49)44-54(45-53)74(3,4)5;/h6-41,43-46,48H,42H2,1-5H3;/i42D2;.

What are the key properties of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum?

[1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1241.21 g/mol, XLogP of 18.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).