(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)

C47H58N6O3 — CID 159292931

IUPAC(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
SMILESC.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C22H23N3O2.C22H23N3O.3CH4/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;;;/h6-10,15,19H,11-12H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;3*1H4/t15-,19+,21-,22-;17-,22-;;;/m00.../s1/i;;2*1T;
InChIKeyLAIVCSCAWVOIGA-VHIWGJASSA-N
MW759.04 g/mol
LogP9.76
Rot. Bonds2

About (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) (PubChem CID 159292931) has the molecular formula C47H58N6O3 and a molecular weight of 759.04 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane).

Molecular Properties

Compound Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
PubChem CID159292931
Molecular FormulaC47H58N6O3
Molecular Weight759.04 g/mol
Exact Mass758.47
IUPAC Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
SMILESC.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C22H23N3O2.C22H23N3O.3CH4/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;;;/h6-10,15,19H,11-12H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;3*1H4/t15-,19+,21-,22-;17-,22-;;;/m00.../s1/i;;2*1T;
InChIKeyLAIVCSCAWVOIGA-VHIWGJASSA-N
XLogP9.76
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)?
The IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) (CID 159292931) is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane).
What is the SMILES notation for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)?
The canonical SMILES for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) is C.[3H]C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O.
What is the InChIKey of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)?
The InChIKey is LAIVCSCAWVOIGA-VHIWGJASSA-N. The full InChI is InChI=1S/C22H23N3O2.C22H23N3O.3CH4/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;;;/h6-10,15,19H,11-12H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;3*1H4/t15-,19+,21-,22-;17-,22-;;;/m00.../s1/i;;2*1T;.
What are the key properties of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)?
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) has a molecular weight of 759.04 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane) is sourced from PubChem (CID 159292931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).