21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum

C49H28BN5O3Pt-2 — CID 164728981

IUPAC21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)ccc3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C49H28BN5O3.Pt/c1-52-29-53(37-20-6-5-19-36(37)52)31-14-7-16-33(26-31)56-34-17-8-15-32(27-34)55-40-28-43-47-48(44(40)35-18-11-25-51-49(35)55)58-42-24-10-22-39-46(42)50(47)45-38(21-9-23-41(45)57-43)54(39)30-12-3-2-4-13-30;/h2-25,28H,1H3;/q-2;/i1D3;
InChIKeyFDWUCNQWJVXOKA-NIIDSAIPSA-N
MW943.70 g/mol
LogP8.65
Rot. Bonds6

About 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum

21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum (PubChem CID 164728981) has the molecular formula C49H28BN5O3Pt-2 and a molecular weight of 943.70 g/mol. Its IUPAC name is 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum.

Molecular Properties

Compound Name21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
PubChem CID164728981
Molecular FormulaC49H28BN5O3Pt-2
Molecular Weight943.70 g/mol
Exact Mass943.21
IUPAC Name21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)ccc3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C49H28BN5O3.Pt/c1-52-29-53(37-20-6-5-19-36(37)52)31-14-7-16-33(26-31)56-34-17-8-15-32(27-34)55-40-28-43-47-48(44(40)35-18-11-25-51-49(35)55)58-42-24-10-22-39-46(42)50(47)45-38(21-9-23-41(45)57-43)54(39)30-12-3-2-4-13-30;/h2-25,28H,1H3;/q-2;/i1D3;
InChIKeyFDWUCNQWJVXOKA-NIIDSAIPSA-N
XLogP8.65
TPSA57.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.70
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum with MolForge

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Related Compounds

11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 164728984
CID 164729055
CID 164729055
11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
CID 164729185
10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine
CID 166052959
CID 170930546
CID 170930546
14-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;platinum
CID 164729214
14,14-diphenyl-9-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-7,9-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;21,21-diphenyl-9-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-7,9-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;tetrakis(palladium(2+));14,14,21-triphenyl-9-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-7,9,21-triaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;14,21,21-triphenyl-9-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-7,9,14-triaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 159969080
platinum;5,5,10,10-tetramethyl-3-[6-phenyl-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]benzo[g]isoquinoline
CID 171731665
CID 170930499
CID 170930499
3-[3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2-phenyl-[1,3,2]oxazaborolo[4,5-b]pyridine;platinum
CID 156622889
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
6-benzo[b][1,4]benzoxaborinin-10-yl-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-bis(2-phenylphenyl)-1,3,2-benzodiazaborole;2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
CID 163671032

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum?
The IUPAC name of 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum (CID 164728981) is 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum.
What is the SMILES notation for 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum?
The canonical SMILES for 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4N5c4ccccc4)O6)ccc3)ccc2)c2ccccc21.[Pt].
What is the InChIKey of 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum?
The InChIKey is FDWUCNQWJVXOKA-NIIDSAIPSA-N. The full InChI is InChI=1S/C49H28BN5O3.Pt/c1-52-29-53(37-20-6-5-19-36(37)52)31-14-7-16-33(26-31)56-34-17-8-15-32(27-34)55-40-28-43-47-48(44(40)35-18-11-25-51-49(35)55)58-42-24-10-22-39-46(42)50(47)45-38(21-9-23-41(45)57-43)54(39)30-12-3-2-4-13-30;/h2-25,28H,1H3;/q-2;/i1D3;.
What are the key properties of 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum?
21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum has a molecular weight of 943.70 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum is sourced from PubChem (CID 164728981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).