CID 166589295

C48H35BN6O2Pt — CID 166589295

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6ccccc6)c6ccccc6Oc6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C48H35BN6O2.Pt/c1-48(2,3)32-25-26-50-46(29-32)53-39-16-8-7-15-36(39)37-23-21-35(31-43(37)53)56-34-22-24-40-38(30-34)47-51-27-28-52(47)49-54(33-13-5-4-6-14-33)41-17-9-11-19-44(41)57-45-20-12-10-18-42(45)55(40)49;/h4-29H,1-3H3;/q-2;+2
InChIKeyDRLGCHOCWIVWCP-UHFFFAOYSA-N
MW933.74 g/mol
LogP11.66
Rot. Bonds4

About CID 166589295

CID 166589295 (PubChem CID 166589295) has the molecular formula C48H35BN6O2Pt and a molecular weight of 933.74 g/mol.

Molecular Properties

Compound NameCID 166589295
PubChem CID166589295
Molecular FormulaC48H35BN6O2Pt
Molecular Weight933.74 g/mol
Exact Mass933.26
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6ccccc6)c6ccccc6Oc6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C48H35BN6O2.Pt/c1-48(2,3)32-25-26-50-46(29-32)53-39-16-8-7-15-36(39)37-23-21-35(31-43(37)53)56-34-22-24-40-38(30-34)47-51-27-28-52(47)49-54(33-13-5-4-6-14-33)41-17-9-11-19-44(41)57-45-20-12-10-18-42(45)55(40)49;/h4-29H,1-3H3;/q-2;+2
InChIKeyDRLGCHOCWIVWCP-UHFFFAOYSA-N
XLogP11.66
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.74
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 155616281
CID 155616281
CID 155616457
CID 155616457
3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-[1,3,2]diazaborolo[4,5-b]pyridine;platinum(2+)
CID 156622844
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-3-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446598
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162445656
9-(4-tert-butyl-2-pyridinyl)-2-[3-carbazol-9-yl-5-(3-methyl-2H-benzimidazol-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 155622876
5-(2,6-dimethylphenyl)-9-[[9-(4,5-dimethyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;platinum(2+)
CID 155616069
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-indolo[3,2-b]carbazol-4-ide;platinum
CID 176782964
CID 171051732
CID 171051732
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3-methylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651699
2-[3-tert-butyl-5-[3-(9-phenylcarbazol-3-yl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 165150162

Frequently Asked Questions

What is the IUPAC name of CID 166589295?
The IUPAC name of CID 166589295 (CID 166589295) is not available.
What is the SMILES notation for CID 166589295?
The canonical SMILES for CID 166589295 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6ccccc6)c6ccccc6Oc6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 166589295?
The InChIKey is DRLGCHOCWIVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN6O2.Pt/c1-48(2,3)32-25-26-50-46(29-32)53-39-16-8-7-15-36(39)37-23-21-35(31-43(37)53)56-34-22-24-40-38(30-34)47-51-27-28-52(47)49-54(33-13-5-4-6-14-33)41-17-9-11-19-44(41)57-45-20-12-10-18-42(45)55(40)49;/h4-29H,1-3H3;/q-2;+2.
What are the key properties of CID 166589295?
CID 166589295 has a molecular weight of 933.74 g/mol, XLogP of 11.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166589295 is sourced from PubChem (CID 166589295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).