bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine

C68H80N10O4 — CID 158451561

IUPACbis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
SMILESCC.CC.CNO.[C-]#[N+]C1=C[C@@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/3C21H21N3O.2C2H6.CH5NO/c3*1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;2*1-2;1-2-3/h3*5-9,12-13,16H,10-11H2,1-2,4H3;2*1-2H3;2-3H,1H3/t3*13-,16-,21-;;;/m100.../s1
InChIKeyHEBFDRWDDKPSCO-HCGHBREFSA-N
MW1101.45 g/mol
LogP13.43
Rot. Bonds3

About bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine

bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine (PubChem CID 158451561) has the molecular formula C68H80N10O4 and a molecular weight of 1101.45 g/mol. Its IUPAC name is bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine.

Molecular Properties

Compound Namebis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
PubChem CID158451561
Molecular FormulaC68H80N10O4
Molecular Weight1101.45 g/mol
Exact Mass1100.64
IUPAC Namebis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
SMILESCC.CC.CNO.[C-]#[N+]C1=C[C@@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/3C21H21N3O.2C2H6.CH5NO/c3*1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;2*1-2;1-2-3/h3*5-9,12-13,16H,10-11H2,1-2,4H3;2*1-2H3;2-3H,1H3/t3*13-,16-,21-;;;/m100.../s1
InChIKeyHEBFDRWDDKPSCO-HCGHBREFSA-N
XLogP13.43
TPSA150.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.45
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine?
The IUPAC name of bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine (CID 158451561) is bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine.
What is the SMILES notation for bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine?
The canonical SMILES for bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine is CC.CC.CNO.[C-]#[N+]C1=C[C@@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine?
The InChIKey is HEBFDRWDDKPSCO-HCGHBREFSA-N. The full InChI is InChI=1S/3C21H21N3O.2C2H6.CH5NO/c3*1-13-16-11-10-15-18(14-8-6-5-7-9-14)24(4)23-20(15)21(16,2)12-17(22-3)19(13)25;2*1-2;1-2-3/h3*5-9,12-13,16H,10-11H2,1-2,4H3;2*1-2H3;2-3H,1H3/t3*13-,16-,21-;;;/m100.../s1.
What are the key properties of bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine?
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine has a molecular weight of 1101.45 g/mol, XLogP of 13.43, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine is sourced from PubChem (CID 158451561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).