[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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

C59H44BN5OPt — CID 177090180

About [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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 177090180) has the molecular formula C59H44BN5OPt and a molecular weight of 1052.97 g/mol. Its IUPAC name is [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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: 177090180
• Molecular Formula: C59H44BN5OPt
• Molecular Weight: 1052.97 g/mol
• Exact Mass: 1052.38
• IUPAC Name: [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cccc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3cccc(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C59H44BN5O.Pt/c1-38-33-48(39-17-6-5-7-18-39)57(49(34-38)40-19-14-20-41(35-40)59(2,3)4)63-37-62(51-27-10-11-28-52(51)63)42-21-15-22-43(36-42)66-55-32-31-47-46-25-16-24-45-44-23-8-9-26-50(44)64-53-29-12-13-30-54(53)65(58(47)61-55)60(64)56(45)46;/h5-36H,1-4H3;/i1D3,5D,6D,7D,17D,18D
• InChIKey: AQGBFDPBJWORHD-DQVFLGDMSA-N
• XLogP: 14.27
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.97
LogP ≤ 5	14.27
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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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 177090180) is [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cccc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3cccc(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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 AQGBFDPBJWORHD-DQVFLGDMSA-N. The full InChI is InChI=1S/C59H44BN5O.Pt/c1-38-33-48(39-17-6-5-7-18-39)57(49(34-38)40-19-14-20-41(35-40)59(2,3)4)63-37-62(51-27-10-11-28-52(51)63)42-21-15-22-43(36-42)66-55-32-31-47-46-25-16-24-45-44-23-8-9-26-50(44)64-53-29-12-13-30-54(53)65(58(47)61-55)60(64)56(45)46;/h5-36H,1-4H3;/i1D3,5D,6D,7D,17D,18D;.

What are the key properties of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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 1052.97 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[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 177090180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).