(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)

C46H47N3OPt — CID 170934253

IUPAC(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)
SMILESCc1cc(C)c(-c2cc(C3=N[C@@H]4CCCC[C@]4(C)O3)[c-]c(-n3c4[c-]c(-c5cc(C(C)(C)C)ccn5)c(C)cc4c4cc(C)ccc43)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C46H47N3O.Pt/c1-27-13-14-40-37(20-27)38-21-29(3)36(39-25-34(15-17-47-39)45(6,7)8)26-41(38)49(40)35-23-32(43-30(4)18-28(2)19-31(43)5)22-33(24-35)44-48-42-12-10-11-16-46(42,9)50-44;/h13-15,17-23,25,42H,10-12,16H2,1-9H3;/q-2;+2/t42-,46+;/m1./s1
InChIKeyPVBKQTJAXDODRZ-DPIJIQJRSA-N
MW852.98 g/mol
LogP11.43
Rot. Bonds4

About (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)

(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) (PubChem CID 170934253) has the molecular formula C46H47N3OPt and a molecular weight of 852.98 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+).

Molecular Properties

Compound Name(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)
PubChem CID170934253
Molecular FormulaC46H47N3OPt
Molecular Weight852.98 g/mol
Exact Mass852.34
IUPAC Name(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)
SMILESCc1cc(C)c(-c2cc(C3=N[C@@H]4CCCC[C@]4(C)O3)[c-]c(-n3c4[c-]c(-c5cc(C(C)(C)C)ccn5)c(C)cc4c4cc(C)ccc43)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C46H47N3O.Pt/c1-27-13-14-40-37(20-27)38-21-29(3)36(39-25-34(15-17-47-39)45(6,7)8)26-41(38)49(40)35-23-32(43-30(4)18-28(2)19-31(43)5)22-33(24-35)44-48-42-12-10-11-16-46(42,9)50-44;/h13-15,17-23,25,42H,10-12,16H2,1-9H3;/q-2;+2/t42-,46+;/m1./s1
InChIKeyPVBKQTJAXDODRZ-DPIJIQJRSA-N
XLogP11.43
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) with MolForge

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Related Compounds

9-[3-tert-butyl-5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5-dihydroimidazol-2-yl]benzene-6-id-1-yl]-2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-ide;platinum(2+)
CID 170932569
(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
(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
CID 170934543
(4R)-4-cyclohexyl-2-[3-[2-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-9-yl]-5-phenylbenzene-2-id-1-yl]-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170935480
(3aR,6aS)-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933834
CID 170935038
CID 170935038
CID 170935013
CID 170935013
(4R)-4-tert-butyl-2-[3-methyl-5-[2-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932821
(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
(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,7aS)-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]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;platinum(2+)
CID 170933025
9-[9-[3-[(5R)-3-(3,5-ditert-butylphenyl)-5-(2,4-dimethylpentan-3-yl)-5-methyl-4H-imidazol-2-yl]-5-methylbenzene-2-id-1-yl]-3,6-dimethyl-1H-carbazol-1-id-2-yl]-6-phenylpyrido[2,3-b]indole;platinum(2+)
CID 170934458

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)?
The IUPAC name of (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) (CID 170934253) is (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+).
What is the SMILES notation for (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)?
The canonical SMILES for (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) is Cc1cc(C)c(-c2cc(C3=N[C@@H]4CCCC[C@]4(C)O3)[c-]c(-n3c4[c-]c(-c5cc(C(C)(C)C)ccn5)c(C)cc4c4cc(C)ccc43)c2)c(C)c1.[Pt+2].
What is the InChIKey of (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)?
The InChIKey is PVBKQTJAXDODRZ-DPIJIQJRSA-N. The full InChI is InChI=1S/C46H47N3O.Pt/c1-27-13-14-40-37(20-27)38-21-29(3)36(39-25-34(15-17-47-39)45(6,7)8)26-41(38)49(40)35-23-32(43-30(4)18-28(2)19-31(43)5)22-33(24-35)44-48-42-12-10-11-16-46(42,9)50-44;/h13-15,17-23,25,42H,10-12,16H2,1-9H3;/q-2;+2/t42-,46+;/m1./s1.
What are the key properties of (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)?
(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) has a molecular weight of 852.98 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+) is sourced from PubChem (CID 170934253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).