(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)

C50H55N3O2PtS — CID 170935478

IUPAC(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(Oc4[c-]c5c(cc4C)Sc4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2]
InChIInChI=1S/C50H55N3O2S.Pt/c1-29-15-16-39-42(19-29)56-43-22-32(4)41(27-40(43)53(39)44-26-35(17-18-51-44)46(5,6)7)54-37-24-33(23-36(25-37)47(8,9)10)45-52-49(14)38-21-31(3)30(2)20-34(38)28-50(49,55-45)48(11,12)13;/h15-23,25-26H,28H2,1-14H3;/q-2;+2/t49-,50-;/m1./s1/i28D2;
InChIKeyLCLVBDMMIKVMHG-AAFWUWQFSA-N
MW959.17 g/mol
LogP13.27
Rot. Bonds4

About (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) (PubChem CID 170935478) has the molecular formula C50H55N3O2PtS and a molecular weight of 959.17 g/mol. Its IUPAC name is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+).

Molecular Properties

Compound Name(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
PubChem CID170935478
Molecular FormulaC50H55N3O2PtS
Molecular Weight959.17 g/mol
Exact Mass958.38
IUPAC Name(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(Oc4[c-]c5c(cc4C)Sc4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2]
InChIInChI=1S/C50H55N3O2S.Pt/c1-29-15-16-39-42(19-29)56-43-22-32(4)41(27-40(43)53(39)44-26-35(17-18-51-44)46(5,6)7)54-37-24-33(23-36(25-37)47(8,9)10)45-52-49(14)38-21-31(3)30(2)20-34(38)28-50(49,55-45)48(11,12)13;/h15-23,25-26H,28H2,1-14H3;/q-2;+2/t49-,50-;/m1./s1/i28D2;
InChIKeyLCLVBDMMIKVMHG-AAFWUWQFSA-N
XLogP13.27
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) with MolForge

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Related Compounds

CID 170935013
CID 170935013
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-3a,6,8,9a-tetramethyl-9H-benzo[f][1,3]benzoxazole;platinum(2+)
CID 170934626
(4R)-4-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935450
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935287
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[2-(4,6-ditert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170934317
(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
CID 170932639
(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]oxazole;platinum(2+)
CID 170934919
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,10,13,13,16-pentamethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935120
(3aS,8bR)-2-[3-[3-(7-tert-butylpyrido[3,2-b][1,4]benzothiazin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-propan-2-ylbenzene-2-id-1-yl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170933878
(4R)-2-[3-tert-butyl-5-[[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole;platinum(2+)
CID 170933458
CID 170932318
CID 170932318
(2S,6R)-4-[3-[[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethyl-4H-acridin-4-id-3-yl]oxy]-5-propan-2-ylbenzene-2-id-1-yl]-2,6-dimethyl-3-oxa-5-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),4,8,10,12,14,16-heptaene;platinum(2+)
CID 170934809

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)?
The IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) (CID 170935478) is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+).
What is the SMILES notation for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)?
The canonical SMILES for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) is [2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(Oc4[c-]c5c(cc4C)Sc4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2].
What is the InChIKey of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)?
The InChIKey is LCLVBDMMIKVMHG-AAFWUWQFSA-N. The full InChI is InChI=1S/C50H55N3O2S.Pt/c1-29-15-16-39-42(19-29)56-43-22-32(4)41(27-40(43)53(39)44-26-35(17-18-51-44)46(5,6)7)54-37-24-33(23-36(25-37)47(8,9)10)45-52-49(14)38-21-31(3)30(2)20-34(38)28-50(49,55-45)48(11,12)13;/h15-23,25-26H,28H2,1-14H3;/q-2;+2/t49-,50-;/m1./s1/i28D2;.
What are the key properties of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)?
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) has a molecular weight of 959.17 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+) is sourced from PubChem (CID 170935478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).