2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum

C70H63BN4O3Pt-2 — CID 166562715

About 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum (PubChem CID 166562715) has the molecular formula C70H63BN4O3Pt-2 and a molecular weight of 1214.19 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum
• PubChem CID: 166562715
• Molecular Formula: C70H63BN4O3Pt-2
• Molecular Weight: 1214.19 g/mol
• Exact Mass: 1213.47
• IUPAC Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6cc7c8c(c6)Oc6ccc(C(C)(C)C)cc6B8c6cc(C(C)(C)C)ccc6O7)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C70H63BN4O3.Pt/c1-67(2,3)45-17-15-18-49(36-45)73-42-74(59-22-14-13-21-58(59)73)50-19-16-20-51(40-50)76-52-26-27-53-54-33-43(23-28-57(54)75(60(53)41-52)65-39-48(31-32-72-65)70(10,11)12)44-34-63-66-64(35-44)78-62-30-25-47(69(7,8)9)38-56(62)71(66)55-37-46(68(4,5)6)24-29-61(55)77-63;/h13-39H,1-12H3;/q-2
• InChIKey: HWGCPURZURUFCP-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 54.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.19
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum (CID 166562715) is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum is CC(C)(C)c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6cc7c8c(c6)Oc6ccc(C(C)(C)C)cc6B8c6cc(C(C)(C)C)ccc6O7)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c1.[Pt].

What is the InChIKey of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum?

The InChIKey is HWGCPURZURUFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN4O3.Pt/c1-67(2,3)45-17-15-18-49(36-45)73-42-74(59-22-14-13-21-58(59)73)50-19-16-20-51(40-50)76-52-26-27-53-54-33-43(23-28-57(54)75(60(53)41-52)65-39-48(31-32-72-65)70(10,11)12)44-34-63-66-64(35-44)78-62-30-25-47(69(7,8)9)38-56(62)71(66)55-37-46(68(4,5)6)24-29-61(55)77-63;/h13-39H,1-12H3;/q-2;.

What are the key properties of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum?

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum has a molecular weight of 1214.19 g/mol, XLogP of 15.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 166562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).