CID 177303570

C56H37N4O2Pt-3 — CID 177303570

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1ccc3[c-]c1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccccc1Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt]
InChIInChI=1S/C56H37N4O2.Pt/c1-36-25-28-50-48(29-36)46-27-26-43-33-53(46)60(50)55-30-37(2)49(34-57-55)47-19-6-9-24-54(47)62-41-17-10-15-39(31-41)45-21-12-20-44(38-13-4-3-5-14-38)56(45)59-35-58(51-22-7-8-23-52(51)59)40-16-11-18-42(32-40)61-43;/h3-31,34-35H,1-2H3;/q-3;/i1D3,2D3;
InChIKeyIRBOUMLJPLGZHN-TXHXQZCNSA-N
MW999.05 g/mol
LogP14.70
Rot. Bonds3

About CID 177303570

CID 177303570 (PubChem CID 177303570) has the molecular formula C56H37N4O2Pt-3 and a molecular weight of 999.05 g/mol.

Molecular Properties

Compound NameCID 177303570
PubChem CID177303570
Molecular FormulaC56H37N4O2Pt-3
Molecular Weight999.05 g/mol
Exact Mass998.30
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1ccc3[c-]c1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccccc1Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt]
InChIInChI=1S/C56H37N4O2.Pt/c1-36-25-28-50-48(29-36)46-27-26-43-33-53(46)60(50)55-30-37(2)49(34-57-55)47-19-6-9-24-54(47)62-41-17-10-15-39(31-41)45-21-12-20-44(38-13-4-3-5-14-38)56(45)59-35-58(51-22-7-8-23-52(51)59)40-16-11-18-42(32-40)61-43;/h3-31,34-35H,1-2H3;/q-3;/i1D3,2D3;
InChIKeyIRBOUMLJPLGZHN-TXHXQZCNSA-N
XLogP14.70
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.05
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 177303716
CID 177303716
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780768
2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-6-(4-tert-butylphenyl)-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780221
2-[3-tert-butyl-5-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-6-(4-tert-butylphenyl)-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780299
6-tert-butyl-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(4-methylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780215
4-(4-tert-butylphenyl)-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780180
20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene
CID 177303895
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 177083036
6-(4-tert-butylphenyl)-2-[5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780650
9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-[2-(2,4-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177082710
9-[4-methyl-5-(4-methylphenyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168780484
2-[5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780515

Frequently Asked Questions

What is the IUPAC name of CID 177303570?
The IUPAC name of CID 177303570 (CID 177303570) is not available.
What is the SMILES notation for CID 177303570?
The canonical SMILES for CID 177303570 is [2H]C([2H])([2H])c1ccc2c(c1)c1ccc3[c-]c1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccccc1Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt].
What is the InChIKey of CID 177303570?
The InChIKey is IRBOUMLJPLGZHN-TXHXQZCNSA-N. The full InChI is InChI=1S/C56H37N4O2.Pt/c1-36-25-28-50-48(29-36)46-27-26-43-33-53(46)60(50)55-30-37(2)49(34-57-55)47-19-6-9-24-54(47)62-41-17-10-15-39(31-41)45-21-12-20-44(38-13-4-3-5-14-38)56(45)59-35-58(51-22-7-8-23-52(51)59)40-16-11-18-42(32-40)61-43;/h3-31,34-35H,1-2H3;/q-3;/i1D3,2D3;.
What are the key properties of CID 177303570?
CID 177303570 has a molecular weight of 999.05 g/mol, XLogP of 14.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303570 is sourced from PubChem (CID 177303570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).