(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)

C50H47N3O2Pt — CID 170935615

IUPAC(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)
SMILESCc1cc(Oc2[c-]c(C3=N[C@]4(C)c5cc(C)cc(C)c5-c5c(C)cc(C)cc5[C@@H]4O3)c(C)cc2C)[c-]c(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1.[Pt+2]
InChIInChI=1S/C50H47N3O2.Pt/c1-27-17-32(6)44-40(21-27)46-50(11,41-22-28(2)18-33(7)45(41)44)52-48(55-46)38-26-43(31(5)23-30(38)4)54-36-20-29(3)19-35(25-36)53-42-15-14-34(49(8,9)10)24-39(42)37-13-12-16-51-47(37)53;/h12-24,46H,1-11H3;/q-2;+2/t46-,50+;/m0./s1
InChIKeyKZTFKFITSOFNMU-MJAMBVRPSA-N
MW917.02 g/mol
LogP12.44
Rot. Bonds4

About (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)

(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) (PubChem CID 170935615) has the molecular formula C50H47N3O2Pt and a molecular weight of 917.02 g/mol. Its IUPAC name is (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+).

Molecular Properties

Compound Name(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)
PubChem CID170935615
Molecular FormulaC50H47N3O2Pt
Molecular Weight917.02 g/mol
Exact Mass916.33
IUPAC Name(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)
SMILESCc1cc(Oc2[c-]c(C3=N[C@]4(C)c5cc(C)cc(C)c5-c5c(C)cc(C)cc5[C@@H]4O3)c(C)cc2C)[c-]c(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1.[Pt+2]
InChIInChI=1S/C50H47N3O2.Pt/c1-27-17-32(6)44-40(21-27)46-50(11,41-22-28(2)18-33(7)45(41)44)52-48(55-46)38-26-43(31(5)23-30(38)4)54-36-20-29(3)19-35(25-36)53-42-15-14-34(49(8,9)10)24-39(42)37-13-12-16-51-47(37)53;/h12-24,46H,1-11H3;/q-2;+2/t46-,50+;/m0./s1
InChIKeyKZTFKFITSOFNMU-MJAMBVRPSA-N
XLogP12.44
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.02
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) with MolForge

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Related Compounds

(2S,6R)-4-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-2,6-dimethyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),4,10,12-tetraene;platinum(2+)
CID 170932547
10-[3-[5-[(3aS,8bR)-3a,4,4,5,7,8b-hexamethylindeno[1,2-d][1,3]oxazol-2-yl]-2,4-dimethylbenzene-6-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-7-tert-butylpyrido[3,2-b][1,4]benzoxazine;platinum(2+)
CID 170934039
(3aS,9aS)-2-[5-[[9-(4-tert-butyl-2-pyridinyl)-6-methyl-1H-carbazol-1-id-2-yl]oxy]-2,4-dimethylbenzene-6-id-1-yl]-3a,4,4,5,7-pentamethyl-9,9a-dihydrobenzo[f][1,3]benzoxazole;platinum(2+)
CID 170932919
(3aS,9bR)-2-[5-[[9-(4-tert-butyl-2-pyridinyl)-6-methyl-1H-carbazol-1-id-2-yl]oxy]-2,4-dimethylbenzene-6-id-1-yl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole;platinum(2+)
CID 170935753
(5S)-2-[5-[[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-2,4-dimethylbenzene-6-id-1-yl]-4,4,5-trimethyl-5-phenyl-1,3-oxazole;platinum(2+)
CID 170934015
(4R)-2-[3-[3-tert-butyl-5-(6-tert-butylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]-4-cyclopentyl-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170933176
(4R)-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-4-cyclohexyl-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935611
(3aR,8bS)-2-[3-[3-tert-butyl-5-(6-tert-butylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-(2-tert-butyl-6-propan-2-ylphenyl)benzene-2-id-1-yl]-3a,5,6,8b-tetramethyl-4H-indeno[2,1-d][1,3]thiazole;platinum(2+)
CID 170934845
CID 164703835
CID 164703835
9-[3-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6-methylpyrido[2,3-b]indole;platinum(2+)
CID 170933264
CID 164704143
CID 164704143
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
CID 170935564

Frequently Asked Questions

What is the IUPAC name of (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The IUPAC name of (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) (CID 170935615) is (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+).
What is the SMILES notation for (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The canonical SMILES for (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) is Cc1cc(Oc2[c-]c(C3=N[C@]4(C)c5cc(C)cc(C)c5-c5c(C)cc(C)cc5[C@@H]4O3)c(C)cc2C)[c-]c(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1.[Pt+2].
What is the InChIKey of (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The InChIKey is KZTFKFITSOFNMU-MJAMBVRPSA-N. The full InChI is InChI=1S/C50H47N3O2.Pt/c1-27-17-32(6)44-40(21-27)46-50(11,41-22-28(2)18-33(7)45(41)44)52-48(55-46)38-26-43(31(5)23-30(38)4)54-36-20-29(3)19-35(25-36)53-42-15-14-34(49(8,9)10)24-39(42)37-13-12-16-51-47(37)53;/h12-24,46H,1-11H3;/q-2;+2/t46-,50+;/m0./s1.
What are the key properties of (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)?
(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) has a molecular weight of 917.02 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+) is sourced from PubChem (CID 170935615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).