CID 168782311

C53H38N4OPt-2 — CID 168782311

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1ccccc1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(CC(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C53H38N4O.Pt/c1-53(2,3)33-35-28-29-54-51(30-35)57-48-24-11-9-21-44(48)45-27-26-38(32-50(45)57)58-37-15-12-14-36(31-37)55-34-56-47-23-10-8-20-43(47)41-18-6-4-16-39(41)40-17-5-7-19-42(40)46-22-13-25-49(55)52(46)56;/h4-30H,33H2,1-3H3;/q-2;/i4D,5D,6D,7D,16D,17D,18D,19D;
InChIKeyMAZHNCKYCCPPPD-QMGCHWPDSA-N
MW950.04 g/mol
LogP12.49
Rot. Bonds5

About CID 168782311

CID 168782311 (PubChem CID 168782311) has the molecular formula C53H38N4OPt-2 and a molecular weight of 950.04 g/mol.

Molecular Properties

Compound NameCID 168782311
PubChem CID168782311
Molecular FormulaC53H38N4OPt-2
Molecular Weight950.04 g/mol
Exact Mass949.32
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1ccccc1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(CC(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C53H38N4O.Pt/c1-53(2,3)33-35-28-29-54-51(30-35)57-48-24-11-9-21-44(48)45-27-26-38(32-50(45)57)58-37-15-12-14-36(31-37)55-34-56-47-23-10-8-20-43(47)41-18-6-4-16-39(41)40-17-5-7-19-42(40)46-22-13-25-49(55)52(46)56;/h4-30H,33H2,1-3H3;/q-2;/i4D,5D,6D,7D,16D,17D,18D,19D;
InChIKeyMAZHNCKYCCPPPD-QMGCHWPDSA-N
XLogP12.49
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.04
LogP ≤ 512.49
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'}

Analyze CID 168782311 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164734020
CID 164734020
CID 168782278
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
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,2-dimethylpropyl)-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 171610780
2-[3-[3-[2,6-bis[3-(2-methylpropyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171609038
6-tert-butyl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171609096
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171608944
CID 168743487
CID 168743487
CID 177303523
CID 177303523
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171610562
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171610468
CID 171731710
CID 171731710

Frequently Asked Questions

What is the IUPAC name of CID 168782311?
The IUPAC name of CID 168782311 (CID 168782311) is not available.
What is the SMILES notation for CID 168782311?
The canonical SMILES for CID 168782311 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1ccccc1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(CC(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt].
What is the InChIKey of CID 168782311?
The InChIKey is MAZHNCKYCCPPPD-QMGCHWPDSA-N. The full InChI is InChI=1S/C53H38N4O.Pt/c1-53(2,3)33-35-28-29-54-51(30-35)57-48-24-11-9-21-44(48)45-27-26-38(32-50(45)57)58-37-15-12-14-36(31-37)55-34-56-47-23-10-8-20-43(47)41-18-6-4-16-39(41)40-17-5-7-19-42(40)46-22-13-25-49(55)52(46)56;/h4-30H,33H2,1-3H3;/q-2;/i4D,5D,6D,7D,16D,17D,18D,19D;.
What are the key properties of CID 168782311?
CID 168782311 has a molecular weight of 950.04 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782311 is sourced from PubChem (CID 168782311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).