CID 170935368

C55H49N5PtS — CID 170935368

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4S3)cc(-c3ccccn3)c2)c1.[Pt+2]
InChIInChI=1S/C55H49N5S.Pt/c1-53(2,3)35-23-25-57-50(29-35)60-46-21-11-9-16-37(46)40-30-43-49(32-48(40)60)59(47-22-12-10-18-42(47)55(43,7)8)36-27-33(44-20-13-14-24-56-44)26-34(28-36)52-58-45-31-39-38(51(45)61-52)17-15-19-41(39)54(4,5)6;/h9-27,29-30,45,51H,31H2,1-8H3;/q-2;+2/t45-,51+;/m1./s1
InChIKeyXCBCLTXEWBSFJK-XYKRKMICSA-N
MW1007.18 g/mol
LogP13.70
Rot. Bonds4

About CID 170935368

CID 170935368 (PubChem CID 170935368) has the molecular formula C55H49N5PtS and a molecular weight of 1007.18 g/mol.

Molecular Properties

Compound NameCID 170935368
PubChem CID170935368
Molecular FormulaC55H49N5PtS
Molecular Weight1007.18 g/mol
Exact Mass1006.34
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4S3)cc(-c3ccccn3)c2)c1.[Pt+2]
InChIInChI=1S/C55H49N5S.Pt/c1-53(2,3)35-23-25-57-50(29-35)60-46-21-11-9-16-37(46)40-30-43-49(32-48(40)60)59(47-22-12-10-18-42(47)55(43,7)8)36-27-33(44-20-13-14-24-56-44)26-34(28-36)52-58-45-31-39-38(51(45)61-52)17-15-19-41(39)54(4,5)6;/h9-27,29-30,45,51H,31H2,1-8H3;/q-2;+2/t45-,51+;/m1./s1
InChIKeyXCBCLTXEWBSFJK-XYKRKMICSA-N
XLogP13.70
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.18
LogP ≤ 513.70
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

(3aR,8bS)-5-tert-butyl-2-[3-[2-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-9-yl]-5-phenylbenzene-2-id-1-yl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole;platinum(2+)
CID 170934628
(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
CID 170933157
CID 170934303
CID 170934303
CID 170935591
CID 170935591
CID 170935756
CID 170935756
CID 170932891
CID 170932891
CID 162118924
CID 162118924
CID 170935038
CID 170935038
CID 157126786
CID 157126786
CID 164701917
CID 164701917
CID 162235932
CID 162235932
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethyl-4-pyridin-2-ylphenyl)-2H-imidazo[4,5-b]pyridin-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176782363

Frequently Asked Questions

What is the IUPAC name of CID 170935368?
The IUPAC name of CID 170935368 (CID 170935368) is not available.
What is the SMILES notation for CID 170935368?
The canonical SMILES for CID 170935368 is CC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@@H]4Cc5c(cccc5C(C)(C)C)[C@@H]4S3)cc(-c3ccccn3)c2)c1.[Pt+2].
What is the InChIKey of CID 170935368?
The InChIKey is XCBCLTXEWBSFJK-XYKRKMICSA-N. The full InChI is InChI=1S/C55H49N5S.Pt/c1-53(2,3)35-23-25-57-50(29-35)60-46-21-11-9-16-37(46)40-30-43-49(32-48(40)60)59(47-22-12-10-18-42(47)55(43,7)8)36-27-33(44-20-13-14-24-56-44)26-34(28-36)52-58-45-31-39-38(51(45)61-52)17-15-19-41(39)54(4,5)6;/h9-27,29-30,45,51H,31H2,1-8H3;/q-2;+2/t45-,51+;/m1./s1.
What are the key properties of CID 170935368?
CID 170935368 has a molecular weight of 1007.18 g/mol, XLogP of 13.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935368 is sourced from PubChem (CID 170935368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).