2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)

C46H31BN5OPt+ — CID 164729115

IUPAC2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
SMILESOc1ccccc1-c1nc2c(n1-c1ccccc1)N(c1ccccc1)c1ccccc1B2c1[c-]c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc1.[Pt+2]
InChIInChI=1S/C46H31BN5O.Pt/c53-43-30-15-10-25-38(43)45-48-44-46(52(45)36-22-8-3-9-23-36)51(35-20-6-2-7-21-35)40-27-12-11-26-39(40)47(44)33-17-16-24-37(31-33)50-32-49(34-18-4-1-5-19-34)41-28-13-14-29-42(41)50;/h1-30,53H;/q-1;+2
InChIKeyZEYMXRVOSJNPBJ-UHFFFAOYSA-N
MW875.68 g/mol
LogP7.36
Rot. Bonds6

About 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)

2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+) (PubChem CID 164729115) has the molecular formula C46H31BN5OPt+ and a molecular weight of 875.68 g/mol. Its IUPAC name is 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+).

Molecular Properties

Compound Name2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
PubChem CID164729115
Molecular FormulaC46H31BN5OPt+
Molecular Weight875.68 g/mol
Exact Mass875.23
IUPAC Name2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
SMILESOc1ccccc1-c1nc2c(n1-c1ccccc1)N(c1ccccc1)c1ccccc1B2c1[c-]c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc1.[Pt+2]
InChIInChI=1S/C46H31BN5O.Pt/c53-43-30-15-10-25-38(43)45-48-44-46(52(45)36-22-8-3-9-23-36)51(35-20-6-2-7-21-35)40-27-12-11-26-39(40)47(44)33-17-16-24-37(31-33)50-32-49(34-18-4-1-5-19-34)41-28-13-14-29-42(41)50;/h1-30,53H;/q-1;+2
InChIKeyZEYMXRVOSJNPBJ-UHFFFAOYSA-N
XLogP7.36
TPSA50.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[6-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum(2+)
CID 168730623
CID 171732575
CID 171732575
2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
CID 168730622
CID 171732630
CID 171732630
2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168730603
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
CID 176643673
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 165164158
10,10-dimethyl-5-phenyl-4H-benzo[b][1,4]benzazasilin-4-ide;1-(4-methylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;platinum(4+)
CID 171732700
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164157
5-[2-[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-1H-carbazol-1-id-9-yl]-4-pyridinyl]-10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinine;platinum
CID 166053108
3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-N-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-N-phenylbenzene-2-id-1-amine;platinum(4+)
CID 176781547
CID 171732590
CID 171732590

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)?
The IUPAC name of 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+) (CID 164729115) is 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+).
What is the SMILES notation for 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)?
The canonical SMILES for 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+) is Oc1ccccc1-c1nc2c(n1-c1ccccc1)N(c1ccccc1)c1ccccc1B2c1[c-]c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc1.[Pt+2].
What is the InChIKey of 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)?
The InChIKey is ZEYMXRVOSJNPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN5O.Pt/c53-43-30-15-10-25-38(43)45-48-44-46(52(45)36-22-8-3-9-23-36)51(35-20-6-2-7-21-35)40-27-12-11-26-39(40)47(44)33-17-16-24-37(31-33)50-32-49(34-18-4-1-5-19-34)41-28-13-14-29-42(41)50;/h1-30,53H;/q-1;+2.
What are the key properties of 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)?
2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+) has a molecular weight of 875.68 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+) is sourced from PubChem (CID 164729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).