CID 168857524

C45H31N4OPtS-3 — CID 168857524

IUPAC—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C45H31N4OS.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;
InChIKeySGDJDUWHEUQTGJ-UHFFFAOYSA-N
MW870.92 g/mol
LogP12.47
Rot. Bonds6

About CID 168857524

CID 168857524 (PubChem CID 168857524) has the molecular formula C45H31N4OPtS-3 and a molecular weight of 870.92 g/mol.

Molecular Properties

Compound NameCID 168857524
PubChem CID168857524
Molecular FormulaC45H31N4OPtS-3
Molecular Weight870.92 g/mol
Exact Mass870.19
IUPAC Name—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C45H31N4OS.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;
InChIKeySGDJDUWHEUQTGJ-UHFFFAOYSA-N
XLogP12.47
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.92
LogP ≤ 512.47
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 168857680
CID 168857680
CID 168857476
CID 168857476
CID 168857737
CID 168857737
palladium;5-phenyl-2-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-10-(4-propan-2-yl-2-pyridinyl)-1H-indolo[3,2-b]indol-1-ide
CID 169031457
CID 168857682
CID 168857682
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857421
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857655
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4,5-dimethyl-2-pyridinyl)-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857601
platinum;triphenyl-[2-[2-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]silane
CID 177105195
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-3-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783278
2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164704735
10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum
CID 176782494

Frequently Asked Questions

What is the IUPAC name of CID 168857524?
The IUPAC name of CID 168857524 (CID 168857524) is not available.
What is the SMILES notation for CID 168857524?
The canonical SMILES for CID 168857524 is CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt].
What is the InChIKey of CID 168857524?
The InChIKey is SGDJDUWHEUQTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N4OS.Pt/c1-29(2)31-23-24-46-42(25-31)49-40-27-35(20-21-37(40)45-44(49)43-36-16-7-6-11-30(36)19-22-41(43)51-45)50-34-15-10-14-33(26-34)48-28-47(32-12-4-3-5-13-32)38-17-8-9-18-39(38)48;/h3-25,28-29H,1-2H3;/q-3;.
What are the key properties of CID 168857524?
CID 168857524 has a molecular weight of 870.92 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168857524 is sourced from PubChem (CID 168857524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).