About (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane
(5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane (PubChem CID 158063965) has the molecular formula C119H131N15O8
and a molecular weight of 1901.46 g/mol. Its IUPAC name is (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane.
Frequently Asked Questions
What is the IUPAC name of (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The IUPAC name of (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane (CID 158063965) is (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane.
What is the SMILES notation for (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The canonical SMILES for (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane is C[C@]12C/C(=C/O)C(=O)C[C@@H]1CCc1c(-c3ccccc3)n[nH]c12.C[C@]12Cc3cnoc3C[C@@H]1CCc1c(-c3ccccc3)n[nH]c12.Cn1nc2c(c1-c1ccccc1)CC[C@H]1CC(=O)CC[C@]21C.Cn1nc2c(c1-c1ccccc1)CC[C@H]1CC3(CC[C@]21C)OCCO3.[3H]C.[C-]#[N+]C1=C(O)C[C@@H]2CCc3c(nn(C)c3-c3ccccc3)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2CC1=O.
What is the InChIKey of (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The InChIKey is FKZOZKPNBNWSHD-NFRRMBNWSA-N. The full InChI is InChI=1S/C21H26N2O2.C20H21N3O.C20H19N3O.C19H19N3O.C19H20N2O2.C19H22N2O.CH4/c1-20-10-11-21(24-12-13-25-21)14-16(20)8-9-17-18(23(2)22-19(17)20)15-6-4-3-5-7-15;2*1-20-12-16(21-2)17(24)11-14(20)9-10-15-18(23(3)22-19(15)20)13-7-5-4-6-8-13;1-19-10-13-11-20-23-16(13)9-14(19)7-8-15-17(21-22-18(15)19)12-5-3-2-4-6-12;1-19-10-13(11-22)16(23)9-14(19)7-8-15-17(20-21-18(15)19)12-5-3-2-4-6-12;1-19-11-10-15(22)12-14(19)8-9-16-17(21(2)20-18(16)19)13-6-4-3-5-7-13;/h3-7,16H,8-14H2,1-2H3;4-8,14,24H,9-12H2,1,3H3;4-8,12,14H,9-11H2,1,3H3;2-6,11,14H,7-10H2,1H3,(H,21,22);2-6,11,14,22H,7-10H2,1H3,(H,20,21);3-7,14H,8-12H2,1-2H3;1H4/b;;;;13-11-;;/t16-,20-;2*14-,20-;3*14-,19-;/m000000./s1/i;;;;;;1T.
What are the key properties of (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
(5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane has a molecular weight of 1901.46 g/mol, XLogP of 23.59, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,9'aS)-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,10aS)-10a-methyl-3-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole;(5aS,8Z,9aS)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one;(5aS,9aS)-8-isocyano-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol;(5aS,9aR)-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane is sourced from PubChem (CID 158063965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).