CID 170668843

C54H36N5Pt-3 — CID 170668843

IUPAC—
SMILES[Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc(-c2ccccc2)cc1N(c1[c-]c2c(cc1)-c1ccccc1-c1ccccc1N2c1ccccn1)c1ccccc1
InChIInChI=1S/C54H36N5.Pt/c1-4-18-39(19-5-1)40-34-44(57-38-56(41-20-6-2-7-21-41)51-28-14-15-29-52(51)57)36-45(35-40)58(42-22-8-3-9-23-42)43-31-32-49-47-25-11-10-24-46(47)48-26-12-13-27-50(48)59(53(49)37-43)54-30-16-17-33-55-54;/h1-35,38H;/q-3;
InChIKeyJKRGWZWDCBZFTG-UHFFFAOYSA-N
MW950.00 g/mol
LogP14.34
Rot. Bonds7

About CID 170668843

CID 170668843 (PubChem CID 170668843) has the molecular formula C54H36N5Pt-3 and a molecular weight of 950.00 g/mol.

Molecular Properties

Compound NameCID 170668843
PubChem CID170668843
Molecular FormulaC54H36N5Pt-3
Molecular Weight950.00 g/mol
Exact Mass949.26
IUPAC Name—
SMILES[Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc(-c2ccccc2)cc1N(c1[c-]c2c(cc1)-c1ccccc1-c1ccccc1N2c1ccccn1)c1ccccc1
InChIInChI=1S/C54H36N5.Pt/c1-4-18-39(19-5-1)40-34-44(57-38-56(41-20-6-2-7-21-41)51-28-14-15-29-52(51)57)36-45(35-40)58(42-22-8-3-9-23-42)43-31-32-49-47-25-11-10-24-46(47)48-26-12-13-27-50(48)59(53(49)37-43)54-30-16-17-33-55-54;/h1-35,38H;/q-3;
InChIKeyJKRGWZWDCBZFTG-UHFFFAOYSA-N
XLogP14.34
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.00
LogP ≤ 514.34
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 170668738
CID 170668738
CID 170668675
CID 170668675
CID 170668573
CID 170668573
CID 170668665
CID 170668665
CID 170668620
CID 170668620
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
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
N-phenyl-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-carbazol-1-id-2-amine;platinum
CID 162696234
CID 176782986
CID 176782986
CID 176783451
CID 176783451
N,3-diphenyl-N-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-amine;platinum(2+)
CID 58871024
2,3-dimethyl-6-[3-phenyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-5H-imidazo[1,2-c]quinazolin-5-ide;platinum
CID 162771976

Frequently Asked Questions

What is the IUPAC name of CID 170668843?
The IUPAC name of CID 170668843 (CID 170668843) is not available.
What is the SMILES notation for CID 170668843?
The canonical SMILES for CID 170668843 is [Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc(-c2ccccc2)cc1N(c1[c-]c2c(cc1)-c1ccccc1-c1ccccc1N2c1ccccn1)c1ccccc1.
What is the InChIKey of CID 170668843?
The InChIKey is JKRGWZWDCBZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N5.Pt/c1-4-18-39(19-5-1)40-34-44(57-38-56(41-20-6-2-7-21-41)51-28-14-15-29-52(51)57)36-45(35-40)58(42-22-8-3-9-23-42)43-31-32-49-47-25-11-10-24-46(47)48-26-12-13-27-50(48)59(53(49)37-43)54-30-16-17-33-55-54;/h1-35,38H;/q-3;.
What are the key properties of CID 170668843?
CID 170668843 has a molecular weight of 950.00 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170668843 is sourced from PubChem (CID 170668843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).