9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum

C43H42BN5OPt-2 — CID 166501372

IUPAC9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c2-n2[c-]cc[n+]21.[Pt]
InChIInChI=1S/C43H42BN5O.Pt/c1-28(2)33-14-11-15-34(29(3)4)42(33)44-46(8)38-20-18-32(27-40(38)47-23-12-24-48(44)47)50-31-17-19-36-35-13-9-10-16-37(35)49(39(36)26-31)41-25-30(21-22-45-41)43(5,6)7;/h9-22,24-25,28-29H,1-8H3;/q-2;
InChIKeyJONWGDBFLAIMRP-UHFFFAOYSA-N
MW850.73 g/mol
LogP8.68
Rot. Bonds6

About 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum

9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum (PubChem CID 166501372) has the molecular formula C43H42BN5OPt-2 and a molecular weight of 850.73 g/mol. Its IUPAC name is 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum.

Molecular Properties

Compound Name9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum
PubChem CID166501372
Molecular FormulaC43H42BN5OPt-2
Molecular Weight850.73 g/mol
Exact Mass850.31
IUPAC Name9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c2-n2[c-]cc[n+]21.[Pt]
InChIInChI=1S/C43H42BN5O.Pt/c1-28(2)33-14-11-15-34(29(3)4)42(33)44-46(8)38-20-18-32(27-40(38)47-23-12-24-48(44)47)50-31-17-19-36-35-13-9-10-16-37(35)49(39(36)26-31)41-25-30(21-22-45-41)43(5,6)7;/h9-22,24-25,28-29H,1-8H3;/q-2;
InChIKeyJONWGDBFLAIMRP-UHFFFAOYSA-N
XLogP8.68
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.73
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum with MolForge

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Related Compounds

5-[2,6-di(propan-2-yl)phenyl]-9-[[5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diid-9-yl]oxy]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum(4+)
CID 166501358
2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum
CID 167354123
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155651206
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-propan-2-yl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 167401151
2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 158997313
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(propan-2-yl)-2-pyridinyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783247
CID 167382274
CID 167382274
2-[3-[5-tert-butyl-3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155650875
CID 167382506
CID 167382506
2-[3-[6-tert-butyl-3-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155650943
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783188
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-(2,4,5-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651636

Frequently Asked Questions

What is the IUPAC name of 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum?
The IUPAC name of 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum (CID 166501372) is 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum.
What is the SMILES notation for 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum?
The canonical SMILES for 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum is CC(C)c1cccc(C(C)C)c1B1N(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c2-n2[c-]cc[n+]21.[Pt].
What is the InChIKey of 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum?
The InChIKey is JONWGDBFLAIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42BN5O.Pt/c1-28(2)33-14-11-15-34(29(3)4)42(33)44-46(8)38-20-18-32(27-40(38)47-23-12-24-48(44)47)50-31-17-19-36-35-13-9-10-16-37(35)49(39(36)26-31)41-25-30(21-22-45-41)43(5,6)7;/h9-22,24-25,28-29H,1-8H3;/q-2;.
What are the key properties of 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum?
9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum has a molecular weight of 850.73 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]-6-methyl-1,10-dihydropyrazolo[1,2-a][1,2,4,3]benzotriazaborinin-4-ium-1,10-diide;platinum is sourced from PubChem (CID 166501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).