CID 59359335

C79H53N6O4PtS2-3 — CID 59359335

IUPAC—
SMILESCCC(COc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc1-2
InChIInChI=1S/C42H30N3O3S.C37H23N3OS.Pt/c1-3-27(46-2)24-47-28-14-15-36-31(22-28)29-8-4-6-10-35(29)44(36)26-13-17-40-33(21-26)32-20-25(12-16-39(32)48-40)41-23-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)49-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-23,27H,3,24H2,1-2H3;1-11,13-16,19-21,33H,17-18H2;/q-1;-2;
InChIKeyPVDXBLCFMFZNCJ-UHFFFAOYSA-N
MW1409.54 g/mol
LogP21.40
Rot. Bonds9

About CID 59359335

CID 59359335 (PubChem CID 59359335) has the molecular formula C79H53N6O4PtS2-3 and a molecular weight of 1409.54 g/mol.

Molecular Properties

Compound NameCID 59359335
PubChem CID59359335
Molecular FormulaC79H53N6O4PtS2-3
Molecular Weight1409.54 g/mol
Exact Mass1408.32
IUPAC Name—
SMILESCCC(COc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc1-2
InChIInChI=1S/C42H30N3O3S.C37H23N3OS.Pt/c1-3-27(46-2)24-47-28-14-15-36-31(22-28)29-8-4-6-10-35(29)44(36)26-13-17-40-33(21-26)32-20-25(12-16-39(32)48-40)41-23-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)49-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-23,27H,3,24H2,1-2H3;1-11,13-16,19-21,33H,17-18H2;/q-1;-2;
InChIKeyPVDXBLCFMFZNCJ-UHFFFAOYSA-N
XLogP21.40
TPSA89.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.54
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3,4-Oxadiazol-2-yl)-9-[8-(8-thiophen-2-yldibenzofuran-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-1,3,4-oxadiazole
CID 58501580
CID 59358299
CID 59358299
9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)
CID 59358347
CID 59358404
CID 59358404
CID 59358486
CID 59358486
CID 59358495
CID 59358495
CID 59358611
CID 59358611
CID 59358649
CID 59358649
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;platinum(2+)
CID 59358678
CID 59358959
CID 59358959
CID 59359121
CID 59359121
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359274

Frequently Asked Questions

What is the IUPAC name of CID 59359335?
The IUPAC name of CID 59359335 (CID 59359335) is not available.
What is the SMILES notation for CID 59359335?
The canonical SMILES for CID 59359335 is CCC(COc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Pt].[c-]1cccc2c1N1[N-]CCC1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc1-2.
What is the InChIKey of CID 59359335?
The InChIKey is PVDXBLCFMFZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3O3S.C37H23N3OS.Pt/c1-3-27(46-2)24-47-28-14-15-36-31(22-28)29-8-4-6-10-35(29)44(36)26-13-17-40-33(21-26)32-20-25(12-16-39(32)48-40)41-23-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)49-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-23,27H,3,24H2,1-2H3;1-11,13-16,19-21,33H,17-18H2;/q-1;-2;.
What are the key properties of CID 59359335?
CID 59359335 has a molecular weight of 1409.54 g/mol, XLogP of 21.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359335 is sourced from PubChem (CID 59359335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).