CID 170668738

C52H40N5Pt-3 — CID 170668738

IUPAC—
SMILESCC(C)(C)c1cc(N2[CH-]N(c3ccccc3)c3ccccc32)[c-]c(N(c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2ccccn2)c2ccccc2)c1.[Pt]
InChIInChI=1S/C52H40N5.Pt/c1-52(2,3)37-32-41(55-36-54(38-18-6-4-7-19-38)48-26-14-15-27-49(48)55)34-42(33-37)56(39-20-8-5-9-21-39)40-29-30-46-44-23-11-10-22-43(44)45-24-12-13-25-47(45)57(50(46)35-40)51-28-16-17-31-53-51;/h4-33,36H,1-3H3;/q-3;
InChIKeyQBDUHHKXSJXYFI-UHFFFAOYSA-N
MW930.01 g/mol
LogP13.97
Rot. Bonds6

About CID 170668738

CID 170668738 (PubChem CID 170668738) has the molecular formula C52H40N5Pt-3 and a molecular weight of 930.01 g/mol.

Molecular Properties

Compound NameCID 170668738
PubChem CID170668738
Molecular FormulaC52H40N5Pt-3
Molecular Weight930.01 g/mol
Exact Mass929.29
IUPAC Name—
SMILESCC(C)(C)c1cc(N2[CH-]N(c3ccccc3)c3ccccc32)[c-]c(N(c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2ccccn2)c2ccccc2)c1.[Pt]
InChIInChI=1S/C52H40N5.Pt/c1-52(2,3)37-32-41(55-36-54(38-18-6-4-7-19-38)48-26-14-15-27-49(48)55)34-42(33-37)56(39-20-8-5-9-21-39)40-29-30-46-44-23-11-10-22-43(44)45-24-12-13-25-47(45)57(50(46)35-40)51-28-16-17-31-53-51;/h4-33,36H,1-3H3;/q-3;
InChIKeyQBDUHHKXSJXYFI-UHFFFAOYSA-N
XLogP13.97
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.01
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 170668843
CID 170668843
CID 170668573
CID 170668573
CID 170668675
CID 170668675
CID 170668665
CID 170668665
CID 170668620
CID 170668620
N-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]-9-(4-tert-butyl-2-pyridinyl)-N-phenyl-1H-carbazol-1-id-2-amine;platinum
CID 155651161
CID 176783451
CID 176783451
CID 176783514
CID 176783514
N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]-9-[4-[2-(3,5-ditert-butylphenyl)propan-2-yl]-2-pyridinyl]-N,6-diphenyl-1H-carbazol-1-id-2-amine;platinum
CID 162448816
CID 176782986
CID 176782986
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-6-id-1-yl]-2H-benzimidazol-2-ide;platinum
CID 155651328
CID 176783679
CID 176783679

Frequently Asked Questions

What is the IUPAC name of CID 170668738?
The IUPAC name of CID 170668738 (CID 170668738) is not available.
What is the SMILES notation for CID 170668738?
The canonical SMILES for CID 170668738 is CC(C)(C)c1cc(N2[CH-]N(c3ccccc3)c3ccccc32)[c-]c(N(c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2ccccn2)c2ccccc2)c1.[Pt].
What is the InChIKey of CID 170668738?
The InChIKey is QBDUHHKXSJXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N5.Pt/c1-52(2,3)37-32-41(55-36-54(38-18-6-4-7-19-38)48-26-14-15-27-49(48)55)34-42(33-37)56(39-20-8-5-9-21-39)40-29-30-46-44-23-11-10-22-43(44)45-24-12-13-25-47(45)57(50(46)35-40)51-28-16-17-31-53-51;/h4-33,36H,1-3H3;/q-3;.
What are the key properties of CID 170668738?
CID 170668738 has a molecular weight of 930.01 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170668738 is sourced from PubChem (CID 170668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).