CID 164727521

C48H37N3O2Pt — CID 164727521

IUPAC—
SMILESCC(C)(C)c1ccccc1-c1cc(Oc2cccc(-c3[c-]ccc4c3oc3nc5c(cc34)CC3(Cc4ccccc4C3)C5)n2)nc(-c2[c-]cccc2)c1.[Pt+2]
InChIInChI=1S/C48H37N3O2.Pt/c1-47(2,3)39-20-10-9-17-35(39)33-24-41(30-13-5-4-6-14-30)50-44(25-33)52-43-22-12-21-40(49-43)37-19-11-18-36-38-23-34-28-48(26-31-15-7-8-16-32(31)27-48)29-42(34)51-46(38)53-45(36)37;/h4-13,15-18,20-25H,26-29H2,1-3H3;/q-2;+2
InChIKeyMFVQTVHXAXIJIS-UHFFFAOYSA-N
MW882.92 g/mol
LogP11.34
Rot. Bonds5

About CID 164727521

CID 164727521 (PubChem CID 164727521) has the molecular formula C48H37N3O2Pt and a molecular weight of 882.92 g/mol.

Molecular Properties

Compound NameCID 164727521
PubChem CID164727521
Molecular FormulaC48H37N3O2Pt
Molecular Weight882.92 g/mol
Exact Mass882.25
IUPAC Name—
SMILESCC(C)(C)c1ccccc1-c1cc(Oc2cccc(-c3[c-]ccc4c3oc3nc5c(cc34)CC3(Cc4ccccc4C3)C5)n2)nc(-c2[c-]cccc2)c1.[Pt+2]
InChIInChI=1S/C48H37N3O2.Pt/c1-47(2,3)39-20-10-9-17-35(39)33-24-41(30-13-5-4-6-14-30)50-44(25-33)52-43-22-12-21-40(49-43)37-19-11-18-36-38-23-34-28-48(26-31-15-7-8-16-32(31)27-48)29-42(34)51-46(38)53-45(36)37;/h4-13,15-18,20-25H,26-29H2,1-3H3;/q-2;+2
InChIKeyMFVQTVHXAXIJIS-UHFFFAOYSA-N
XLogP11.34
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.92
LogP ≤ 511.34
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

iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
6'-[6-[3-phenyl-5-(2,2,6,6-tetramethylcyclohexyl)benzene-2-id-1-yl]oxy-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-5-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene];platinum(2+)
CID 164727573
8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176778862
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
8-(4-tert-butyl-2-pyridinyl)-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712344
8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828017
iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
CID 177270732
CID 177270732

Frequently Asked Questions

What is the IUPAC name of CID 164727521?
The IUPAC name of CID 164727521 (CID 164727521) is not available.
What is the SMILES notation for CID 164727521?
The canonical SMILES for CID 164727521 is CC(C)(C)c1ccccc1-c1cc(Oc2cccc(-c3[c-]ccc4c3oc3nc5c(cc34)CC3(Cc4ccccc4C3)C5)n2)nc(-c2[c-]cccc2)c1.[Pt+2].
What is the InChIKey of CID 164727521?
The InChIKey is MFVQTVHXAXIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3O2.Pt/c1-47(2,3)39-20-10-9-17-35(39)33-24-41(30-13-5-4-6-14-30)50-44(25-33)52-43-22-12-21-40(49-43)37-19-11-18-36-38-23-34-28-48(26-31-15-7-8-16-32(31)27-48)29-42(34)51-46(38)53-45(36)37;/h4-13,15-18,20-25H,26-29H2,1-3H3;/q-2;+2.
What are the key properties of CID 164727521?
CID 164727521 has a molecular weight of 882.92 g/mol, XLogP of 11.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164727521 is sourced from PubChem (CID 164727521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).