(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+)

C55H65N3O2Pt — CID 170934626

IUPAC(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+)
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2]
InChIInChI=1S/C55H65N3O2.Pt/c1-32-18-19-44-42(22-32)53(14,15)43-24-33(2)46(29-45(43)58(44)47-28-38(20-21-56-47)50(5,6)7)59-40-26-36(25-39(27-40)51(8,9)10)49-57-54(16)30-37-23-34(3)48(52(11,12)13)35(4)41(37)31-55(54,17)60-49;/h18-25,27-28H,30-31H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i30D2;
InChIKeyJZHNPVLKLAMOTL-OPHPYMIGSA-N
MW997.23 g/mol
LogP13.80
Rot. Bonds4

About (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+)

(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+) (PubChem CID 170934626) has the molecular formula C55H65N3O2Pt and a molecular weight of 997.23 g/mol. Its IUPAC name is (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+).

Molecular Properties

Compound Name(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+)
PubChem CID170934626
Molecular FormulaC55H65N3O2Pt
Molecular Weight997.23 g/mol
Exact Mass996.49
IUPAC Name(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+)
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2]
InChIInChI=1S/C55H65N3O2.Pt/c1-32-18-19-44-42(22-32)53(14,15)43-24-33(2)46(29-45(43)58(44)47-28-38(20-21-56-47)50(5,6)7)59-40-26-36(25-39(27-40)51(8,9)10)49-57-54(16)30-37-23-34(3)48(52(11,12)13)35(4)41(37)31-55(54,17)60-49;/h18-25,27-28H,30-31H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i30D2;
InChIKeyJZHNPVLKLAMOTL-OPHPYMIGSA-N
XLogP13.80
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.23
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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+) with MolForge

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Launch Full Analysis

Related Compounds

(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
CID 170932318
CID 170932318
(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
(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
(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
(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
(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-propan-2-ylbenzene-2-id-1-yl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170935562
(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
CID 170935013
CID 170935013
CID 170934055
CID 170934055
CID 170935004
CID 170935004
(3aR,6aS)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]-3a,6a-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933897

Frequently Asked Questions

What is the IUPAC name of (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+)?
The IUPAC name of (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) is (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+).
What is the SMILES notation for (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+)?
The canonical SMILES for (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+) is [2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2].
What is the InChIKey of (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+)?
The InChIKey is JZHNPVLKLAMOTL-OPHPYMIGSA-N. The full InChI is InChI=1S/C55H65N3O2.Pt/c1-32-18-19-44-42(22-32)53(14,15)43-24-33(2)46(29-45(43)58(44)47-28-38(20-21-56-47)50(5,6)7)59-40-26-36(25-39(27-40)51(8,9)10)49-57-54(16)30-37-23-34(3)48(52(11,12)13)35(4)41(37)31-55(54,17)60-49;/h18-25,27-28H,30-31H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i30D2;.
What are the key properties of (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+)?
(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+) has a molecular weight of 997.23 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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+) is sourced from PubChem (CID 170934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).