[1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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

C64H46BN5OPt — CID 177089978

About [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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-butyl-5-phenylphenyl)-6-phenylphenyl]-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 177089978) has the molecular formula C64H46BN5OPt and a molecular weight of 1107.00 g/mol. Its IUPAC name is [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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-butyl-5-phenylphenyl)-6-phenylphenyl]-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: 177089978
• Molecular Formula: C64H46BN5OPt
• Molecular Weight: 1107.00 g/mol
• Exact Mass: 1106.34
• IUPAC Name: [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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: CC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)c1
• InChI: InChI=1S/C64H46BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-40H,1-3H3
• InChIKey: ZZWZIAGUWHFTGR-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.00
LogP ≤ 5	15.63
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-[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-[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 177089978) is [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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-butyl-5-phenylphenyl)-6-phenylphenyl]-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-butyl-5-phenylphenyl)-6-phenylphenyl]-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 CC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)c1.

What is the InChIKey of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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 ZZWZIAGUWHFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-40H,1-3H3;.

What are the key properties of [1-[2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-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-butyl-5-phenylphenyl)-6-phenylphenyl]-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 1107.00 g/mol, XLogP of 15.63, 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-butyl-5-phenylphenyl)-6-phenylphenyl]-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 177089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).