CID 171046530

C62H48N4OPt-2 — CID 171046530

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C62H48N4O.Pt/c1-61(2,3)42-33-34-63-58(36-42)66-55-27-13-12-23-49(55)50-32-30-45(38-57(50)66)67-44-20-14-19-43(37-44)64-39-65-59-52(24-15-26-54(59)62(4,5)6)53-35-41(40-17-8-7-9-18-40)29-31-48(53)46-21-10-11-22-47(46)51-25-16-28-56(64)60(51)65;/h7-36H,1-6H3;/q-2;/i7D,8D,9D,17D,18D;
InChIKeyHVUNKMZKDGZWNA-VKALESIYSA-N
MW1065.20 g/mol
LogP15.17
Rot. Bonds5

About CID 171046530

CID 171046530 (PubChem CID 171046530) has the molecular formula C62H48N4OPt-2 and a molecular weight of 1065.20 g/mol.

Molecular Properties

Compound NameCID 171046530
PubChem CID171046530
Molecular FormulaC62H48N4OPt-2
Molecular Weight1065.20 g/mol
Exact Mass1064.38
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C62H48N4O.Pt/c1-61(2,3)42-33-34-63-58(36-42)66-55-27-13-12-23-49(55)50-32-30-45(38-57(50)66)67-44-20-14-19-43(37-44)64-39-65-59-52(24-15-26-54(59)62(4,5)6)53-35-41(40-17-8-7-9-18-40)29-31-48(53)46-21-10-11-22-47(46)51-25-16-28-56(64)60(51)65;/h7-36H,1-6H3;/q-2;/i7D,8D,9D,17D,18D;
InChIKeyHVUNKMZKDGZWNA-VKALESIYSA-N
XLogP15.17
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.20
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 168782383
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CID 168782278
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
CID 164734067
CID 164734067
CID 171047665
CID 171047665
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,4-ditert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171427751
CID 171048351
CID 171048351
2-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171427017
CID 171046482
CID 171046482
CID 171428247
CID 171428247

Frequently Asked Questions

What is the IUPAC name of CID 171046530?
The IUPAC name of CID 171046530 (CID 171046530) is not available.
What is the SMILES notation for CID 171046530?
The canonical SMILES for CID 171046530 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171046530?
The InChIKey is HVUNKMZKDGZWNA-VKALESIYSA-N. The full InChI is InChI=1S/C62H48N4O.Pt/c1-61(2,3)42-33-34-63-58(36-42)66-55-27-13-12-23-49(55)50-32-30-45(38-57(50)66)67-44-20-14-19-43(37-44)64-39-65-59-52(24-15-26-54(59)62(4,5)6)53-35-41(40-17-8-7-9-18-40)29-31-48(53)46-21-10-11-22-47(46)51-25-16-28-56(64)60(51)65;/h7-36H,1-6H3;/q-2;/i7D,8D,9D,17D,18D;.
What are the key properties of CID 171046530?
CID 171046530 has a molecular weight of 1065.20 g/mol, XLogP of 15.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046530 is sourced from PubChem (CID 171046530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).