16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum

C72H48BN5O3Pt-2 — CID 164729204

About 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum

16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum (PubChem CID 164729204) has the molecular formula C72H48BN5O3Pt-2 and a molecular weight of 1247.16 g/mol. Its IUPAC name is 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum.

Molecular Properties

• Compound Name: 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum
• PubChem CID: 164729204
• Molecular Formula: C72H48BN5O3Pt-2
• Molecular Weight: 1247.16 g/mol
• Exact Mass: 1246.41
• IUPAC Name: 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccc(-n4c5c(c6ccccc64)B4c6ccccc6Oc6cccc(c64)O5)cc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C72H48BN5O3.Pt/c1-72(2,3)48-39-40-74-67(41-48)78-59-30-13-10-25-55(59)56-37-36-52(44-62(56)78)79-51-24-16-23-49(42-51)75-45-76(70-53(46-19-6-4-7-20-46)27-17-28-54(70)47-21-8-5-9-22-47)63-43-50(35-38-61(63)75)77-60-31-14-11-26-57(60)68-71(77)81-66-34-18-33-65-69(66)73(68)58-29-12-15-32-64(58)80-65;/h4-41,43H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,19D,20D,21D,22D
• InChIKey: NBEUFPLNXJSTQQ-CFRWEKGKSA-N
• XLogP: 14.89
• TPSA: 59.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.16
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum?

The IUPAC name of 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum (CID 164729204) is 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum.

What is the SMILES notation for 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum?

The canonical SMILES for 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccc(-n4c5c(c6ccccc64)B4c6ccccc6Oc6cccc(c64)O5)cc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum?

The InChIKey is NBEUFPLNXJSTQQ-CFRWEKGKSA-N. The full InChI is InChI=1S/C72H48BN5O3.Pt/c1-72(2,3)48-39-40-74-67(41-48)78-59-30-13-10-25-55(59)56-37-36-52(44-62(56)78)79-51-24-16-23-49(42-51)75-45-76(70-53(46-19-6-4-7-20-46)27-17-28-54(70)47-21-8-5-9-22-47)63-43-50(35-38-61(63)75)77-60-31-14-11-26-57(60)68-71(77)81-66-34-18-33-65-69(66)73(68)58-29-12-15-32-64(58)80-65;/h4-41,43H,1-3H3;/q-2;/i4D,5D,6D,7D,8D,9D,19D,20D,21D,22D;.

What are the key properties of 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum?

16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum has a molecular weight of 1247.16 g/mol, XLogP of 14.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-5-yl]-8,14-dioxa-16-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaene;platinum is sourced from PubChem (CID 164729204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).