azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium

C187H287Cl6N18O23Ti — CID 161338473

IUPACazane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC.CNC.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].Cl[Ti](Cl)Cl.Cn1cc(C(=O)C(=O)Cl)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)OC2=O)c2ccccc21.Cn1ccc2ccccc21.N.O=C(Cl)C(=O)Cl.O=C(O)Cc1ccccc1
InChIInChI=1S/4C19H14N2O2.C19H13NO3.C11H8ClNO2.C9H9N.C8H8O2.C2Cl2O2.2C2H7N.27C2H6.3CH3NO2.CH5N.3ClH.H3N.Ti/c4*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-20-11-14(13-9-5-6-10-15(13)20)17-16(18(21)23-19(17)22)12-7-3-2-4-8-12;1-13-6-8(10(14)11(12)15)7-4-2-3-5-9(7)13;1-10-7-6-8-4-2-3-5-9(8)10;9-8(10)6-7-4-2-1-3-5-7;3-1(5)2(4)6;2*1-3-2;27*1-2;3*1-2(3)4;1-2;;;;;/h4*2-11H,1H3,(H,20,22,23);2-11H,1H3;2-6H,1H3;2-7H,1H3;1-5H,6H2,(H,9,10);;2*3H,1-2H3;27*1-2H3;3*1H3;2H2,1H3;3*1H;1H3;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+3/p-3
InChIKeyYTMRPRSAFPMNBE-UHFFFAOYSA-K
MW3416.04 g/mol
LogP49.15
Rot. Bonds15

About azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium

azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium (PubChem CID 161338473) has the molecular formula C187H287Cl6N18O23Ti and a molecular weight of 3416.04 g/mol. Its IUPAC name is azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium.

Molecular Properties

Compound Nameazane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium
PubChem CID161338473
Molecular FormulaC187H287Cl6N18O23Ti
Molecular Weight3416.04 g/mol
Exact Mass3410.95
IUPAC Nameazane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC.CNC.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].Cl[Ti](Cl)Cl.Cn1cc(C(=O)C(=O)Cl)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)OC2=O)c2ccccc21.Cn1ccc2ccccc21.N.O=C(Cl)C(=O)Cl.O=C(O)Cc1ccccc1
InChIInChI=1S/4C19H14N2O2.C19H13NO3.C11H8ClNO2.C9H9N.C8H8O2.C2Cl2O2.2C2H7N.27C2H6.3CH3NO2.CH5N.3ClH.H3N.Ti/c4*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-20-11-14(13-9-5-6-10-15(13)20)17-16(18(21)23-19(17)22)12-7-3-2-4-8-12;1-13-6-8(10(14)11(12)15)7-4-2-3-5-9(7)13;1-10-7-6-8-4-2-3-5-9(8)10;9-8(10)6-7-4-2-1-3-5-7;3-1(5)2(4)6;2*1-3-2;27*1-2;3*1-2(3)4;1-2;;;;;/h4*2-11H,1H3,(H,20,22,23);2-11H,1H3;2-6H,1H3;2-7H,1H3;1-5H,6H2,(H,9,10);;2*3H,1-2H3;27*1-2H3;3*1H3;2H2,1H3;3*1H;1H3;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+3/p-3
InChIKeyYTMRPRSAFPMNBE-UHFFFAOYSA-K
XLogP49.15
TPSA582.64 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.04
LogP ≤ 549.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium?
The IUPAC name of azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium (CID 161338473) is azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium.
What is the SMILES notation for azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium?
The canonical SMILES for azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC.CNC.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].Cl[Ti](Cl)Cl.Cn1cc(C(=O)C(=O)Cl)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)OC2=O)c2ccccc21.Cn1ccc2ccccc21.N.O=C(Cl)C(=O)Cl.O=C(O)Cc1ccccc1.
What is the InChIKey of azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium?
The InChIKey is YTMRPRSAFPMNBE-UHFFFAOYSA-K. The full InChI is InChI=1S/4C19H14N2O2.C19H13NO3.C11H8ClNO2.C9H9N.C8H8O2.C2Cl2O2.2C2H7N.27C2H6.3CH3NO2.CH5N.3ClH.H3N.Ti/c4*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-20-11-14(13-9-5-6-10-15(13)20)17-16(18(21)23-19(17)22)12-7-3-2-4-8-12;1-13-6-8(10(14)11(12)15)7-4-2-3-5-9(7)13;1-10-7-6-8-4-2-3-5-9(8)10;9-8(10)6-7-4-2-1-3-5-7;3-1(5)2(4)6;2*1-3-2;27*1-2;3*1-2(3)4;1-2;;;;;/h4*2-11H,1H3,(H,20,22,23);2-11H,1H3;2-6H,1H3;2-7H,1H3;1-5H,6H2,(H,9,10);;2*3H,1-2H3;27*1-2H3;3*1H3;2H2,1H3;3*1H;1H3;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+3/p-3.
What are the key properties of azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium?
azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium has a molecular weight of 3416.04 g/mol, XLogP of 49.15, 15 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium is sourced from PubChem (CID 161338473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).