(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)

C45H37N3O2Pt — CID 170933330

IUPAC(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
SMILESCc1cc(Oc2[c-]c(N3c4ccccc4C(C)(C)c4cccnc43)cc(C)c2)[c-]c(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)c1.[Pt+2]
InChIInChI=1S/C45H37N3O2.Pt/c1-26-13-15-34-36(22-26)37-23-27(2)14-16-35(37)42-41(34)47-44(50-42)30-18-28(3)20-32(24-30)49-33-21-29(4)19-31(25-33)48-40-12-8-7-10-38(40)45(5,6)39-11-9-17-46-43(39)48;/h7-23,41-42H,1-6H3;/q-2;+2/t41-,42+;/m1./s1
InChIKeyNDMURXVZSDSFCX-ZLTHFWHQSA-N
MW846.89 g/mol
LogP11.05
Rot. Bonds4

About (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)

(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) (PubChem CID 170933330) has the molecular formula C45H37N3O2Pt and a molecular weight of 846.89 g/mol. Its IUPAC name is (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+).

Molecular Properties

Compound Name(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
PubChem CID170933330
Molecular FormulaC45H37N3O2Pt
Molecular Weight846.89 g/mol
Exact Mass846.25
IUPAC Name(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
SMILESCc1cc(Oc2[c-]c(N3c4ccccc4C(C)(C)c4cccnc43)cc(C)c2)[c-]c(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)c1.[Pt+2]
InChIInChI=1S/C45H37N3O2.Pt/c1-26-13-15-34-36(22-26)37-23-27(2)14-16-35(37)42-41(34)47-44(50-42)30-18-28(3)20-32(24-30)49-33-21-29(4)19-31(25-33)48-40-12-8-7-10-38(40)45(5,6)39-11-9-17-46-43(39)48;/h7-23,41-42H,1-6H3;/q-2;+2/t41-,42+;/m1./s1
InChIKeyNDMURXVZSDSFCX-ZLTHFWHQSA-N
XLogP11.05
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.89
LogP ≤ 511.05
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-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) with MolForge

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Related Compounds

(3aS,8bR)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170933758
(4R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-(2,4-dimethylpentan-3-yl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932360
CID 170935591
CID 170935591
(4R,5R)-2-[3-tert-butyl-5-[3-(7-tert-butyl-4,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170933383
CID 170935897
CID 170935897
(3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)
CID 170934079
(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
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
(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
(4R,5R)-2-[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]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932874
10-[3-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridine;platinum(2+)
CID 170932368
CID 170935038
CID 170935038

Frequently Asked Questions

What is the IUPAC name of (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The IUPAC name of (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) (CID 170933330) is (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+).
What is the SMILES notation for (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The canonical SMILES for (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) is Cc1cc(Oc2[c-]c(N3c4ccccc4C(C)(C)c4cccnc43)cc(C)c2)[c-]c(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)c1.[Pt+2].
What is the InChIKey of (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)?
The InChIKey is NDMURXVZSDSFCX-ZLTHFWHQSA-N. The full InChI is InChI=1S/C45H37N3O2.Pt/c1-26-13-15-34-36(22-26)37-23-27(2)14-16-35(37)42-41(34)47-44(50-42)30-18-28(3)20-32(24-30)49-33-21-29(4)19-31(25-33)48-40-12-8-7-10-38(40)45(5,6)39-11-9-17-46-43(39)48;/h7-23,41-42H,1-6H3;/q-2;+2/t41-,42+;/m1./s1.
What are the key properties of (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)?
(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) has a molecular weight of 846.89 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+) is sourced from PubChem (CID 170933330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).