CID 168857722

C48H38N5O2Pt-3 — CID 168857722

IUPAC—
SMILESCN(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6C(C)(C)C)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C48H38N5O2.Pt/c1-48(2,3)38-17-8-9-18-39(38)52-30-51(40-19-10-11-20-41(40)52)33-14-12-15-34(27-33)54-35-22-23-37-42(29-35)53(44-28-32(50(4)5)25-26-49-44)46-45-36-16-7-6-13-31(36)21-24-43(45)55-47(37)46;/h6-26,28,30H,1-5H3;/q-3;
InChIKeyVUTXRDGTXCUNHL-UHFFFAOYSA-N
MW911.94 g/mol
LogP12.24
Rot. Bonds6

About CID 168857722

CID 168857722 (PubChem CID 168857722) has the molecular formula C48H38N5O2Pt-3 and a molecular weight of 911.94 g/mol.

Molecular Properties

Compound NameCID 168857722
PubChem CID168857722
Molecular FormulaC48H38N5O2Pt-3
Molecular Weight911.94 g/mol
Exact Mass911.27
IUPAC Name—
SMILESCN(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6C(C)(C)C)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C48H38N5O2.Pt/c1-48(2,3)38-17-8-9-18-39(38)52-30-51(40-19-10-11-20-41(40)52)33-14-12-15-34(27-33)54-35-22-23-37-42(29-35)53(44-28-32(50(4)5)25-26-49-44)46-45-36-16-7-6-13-31(36)21-24-43(45)55-47(37)46;/h6-26,28,30H,1-5H3;/q-3;
InChIKeyVUTXRDGTXCUNHL-UHFFFAOYSA-N
XLogP12.24
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.94
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 168857771
CID 168857771
CID 168857680
CID 168857680
2-[2-[3-[3-[(3,5-ditert-butylphenyl)methyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 168761373
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857453
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-1-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 165150188
CID 168857737
CID 168857737
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783278
CID 168857682
CID 168857682
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-naphthalen-1-yl-2H-imidazo[4,5-b]pyridin-2-id-3-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176782450
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-ditert-butyl-4-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783241

Frequently Asked Questions

What is the IUPAC name of CID 168857722?
The IUPAC name of CID 168857722 (CID 168857722) is not available.
What is the SMILES notation for CID 168857722?
The canonical SMILES for CID 168857722 is CN(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6C(C)(C)C)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt].
What is the InChIKey of CID 168857722?
The InChIKey is VUTXRDGTXCUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N5O2.Pt/c1-48(2,3)38-17-8-9-18-39(38)52-30-51(40-19-10-11-20-41(40)52)33-14-12-15-34(27-33)54-35-22-23-37-42(29-35)53(44-28-32(50(4)5)25-26-49-44)46-45-36-16-7-6-13-31(36)21-24-43(45)55-47(37)46;/h6-26,28,30H,1-5H3;/q-3;.
What are the key properties of CID 168857722?
CID 168857722 has a molecular weight of 911.94 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168857722 is sourced from PubChem (CID 168857722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).