2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C54H39BN4O3Pt-2 — CID 167379345

About 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 167379345) has the molecular formula C54H39BN4O3Pt-2 and a molecular weight of 1003.86 g/mol. Its IUPAC name is 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 167379345
• Molecular Formula: C54H39BN4O3Pt-2
• Molecular Weight: 1003.86 g/mol
• Exact Mass: 1003.32
• IUPAC Name: 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]C([2H])([2H])c1c2c3c(c(C([2H])([2H])[2H])c1-[n+]1[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4ccccc41)Oc1ccccc1B3c1ccccc1O2.[Pt]
• InChI: InChI=1S/C54H39BN4O3.Pt/c1-33-51(34(2)53-50-52(33)61-47-23-12-7-18-41(47)55(50)42-19-8-13-24-48(42)62-53)58-32-57(44-21-10-11-22-45(44)58)36-15-14-16-37(30-36)60-38-25-26-40-39-17-6-9-20-43(39)59(46(40)31-38)49-29-35(27-28-56-49)54(3,4)5;/h6-29H,1-5H3;/q-2;/i1D3,2D3
• InChIKey: BUYDSKNDZOIOKF-TXHXQZCNSA-N
• XLogP: 10.23
• TPSA: 54.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.86
LogP ≤ 5	10.23
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-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 167379345) is 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]C([2H])([2H])c1c2c3c(c(C([2H])([2H])[2H])c1-[n+]1[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4ccccc41)Oc1ccccc1B3c1ccccc1O2.[Pt].

What is the InChIKey of 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is BUYDSKNDZOIOKF-TXHXQZCNSA-N. The full InChI is InChI=1S/C54H39BN4O3.Pt/c1-33-51(34(2)53-50-52(33)61-47-23-12-7-18-41(47)55(50)42-19-8-13-24-48(42)62-53)58-32-57(44-21-10-11-22-45(44)58)36-15-14-16-37(30-36)60-38-25-26-40-39-17-6-9-20-43(39)59(46(40)31-38)49-29-35(27-28-56-49)54(3,4)5;/h6-29H,1-5H3;/q-2;/i1D3,2D3;.

What are the key properties of 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1003.86 g/mol, XLogP of 10.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[10,12-bis(trideuteriomethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 167379345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).