[1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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

C76H70BN5OPt — CID 177090292

About [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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 177090292) has the molecular formula C76H70BN5OPt and a molecular weight of 1275.32 g/mol. Its IUPAC name is [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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: 177090292
• Molecular Formula: C76H70BN5OPt
• Molecular Weight: 1275.32 g/mol
• Exact Mass: 1274.53
• IUPAC Name: [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3ccc(-c4ccccc4C(C)(C)C)c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H70BN5O.Pt/c1-73(2,3)50-41-49(42-51(43-50)74(4,5)6)61-45-52(75(7,8)9)44-60(48-25-14-13-15-26-48)71(61)80-47-79(64-33-20-21-34-65(64)80)53-37-38-56(54-27-16-18-31-62(54)76(10,11)12)68(46-53)83-69-40-39-59-58-30-24-29-57-55-28-17-19-32-63(55)81-66-35-22-23-36-67(66)82(72(59)78-69)77(81)70(57)58;/h13-46H,1-12H3
• InChIKey: BSUASVDXIVEOTF-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.32
LogP ≤ 5	19.52
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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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 177090292) is [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3ccc(-c4ccccc4C(C)(C)C)c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccccc54)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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 BSUASVDXIVEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70BN5O.Pt/c1-73(2,3)50-41-49(42-51(43-50)74(4,5)6)61-45-52(75(7,8)9)44-60(48-25-14-13-15-26-48)71(61)80-47-79(64-33-20-21-34-65(64)80)53-37-38-56(54-27-16-18-31-62(54)76(10,11)12)68(46-53)83-69-40-39-59-58-30-24-29-57-55-28-17-19-32-63(55)81-66-35-22-23-36-67(66)82(72(59)78-69)77(81)70(57)58;/h13-46H,1-12H3;.

What are the key properties of [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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 1275.32 g/mol, XLogP of 19.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3-[4-(2-tert-butylphenyl)-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 177090292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).