buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)

C109H159N19Y6-12 — CID 162188543

IUPACbuta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=C/C=[N-].[H]/[C-]=C/N=[C-]/[H].[H]/[C-]=C/c1[c-]cccc1.[N-]=Cc1[c-]cccc1.[N-]=Nc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H6N2.C8H6.C7H5N.C6H4N2.C5H5N.3C4H4N2.C4H4.2C3H3N.5C3H8.C2H3N3.9C2H6.6Y/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;7-8-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-3-4-2;1-2-3-4;5*1-3-2;1-2-4-5-3-1;9*1-2;;;;;;/h2*1-7H;1-6H;1-6H;1-4,6H;1-4H;1-5H;3*1-4H;1-4H;2*1-3H;5*3H2,1-2H3;1-2H,(H,3,4,5);9*1-2H3;;;;;;/q;;;3*-2;;;;;3*-2;;;;;;;;;;;;;;;;;;;;;
InChIKeyAWNJTEWINOPFLD-UHFFFAOYSA-N
MW2269.04 g/mol
LogP32.36
Rot. Bonds6

About buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)

buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) (PubChem CID 162188543) has the molecular formula C109H159N19Y6-12 and a molecular weight of 2269.04 g/mol. Its IUPAC name is buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium).

Molecular Properties

Compound Namebuta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)
PubChem CID162188543
Molecular FormulaC109H159N19Y6-12
Molecular Weight2269.04 g/mol
Exact Mass2267.74
IUPAC Namebuta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=C/C=[N-].[H]/[C-]=C/N=[C-]/[H].[H]/[C-]=C/c1[c-]cccc1.[N-]=Cc1[c-]cccc1.[N-]=Nc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H6N2.C8H6.C7H5N.C6H4N2.C5H5N.3C4H4N2.C4H4.2C3H3N.5C3H8.C2H3N3.9C2H6.6Y/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;7-8-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-3-4-2;1-2-3-4;5*1-3-2;1-2-4-5-3-1;9*1-2;;;;;;/h2*1-7H;1-6H;1-6H;1-4,6H;1-4H;1-5H;3*1-4H;1-4H;2*1-3H;5*3H2,1-2H3;1-2H,(H,3,4,5);9*1-2H3;;;;;;/q;;;3*-2;;;;;3*-2;;;;;;;;;;;;;;;;;;;;;
InChIKeyAWNJTEWINOPFLD-UHFFFAOYSA-N
XLogP32.36
TPSA274.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002269.04
LogP ≤ 532.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)?
The IUPAC name of buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) (CID 162188543) is buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium).
What is the SMILES notation for buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)?
The canonical SMILES for buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=C/C=[N-].[H]/[C-]=C/N=[C-]/[H].[H]/[C-]=C/c1[c-]cccc1.[N-]=Cc1[c-]cccc1.[N-]=Nc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.
What is the InChIKey of buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)?
The InChIKey is AWNJTEWINOPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H6N2.C8H6.C7H5N.C6H4N2.C5H5N.3C4H4N2.C4H4.2C3H3N.5C3H8.C2H3N3.9C2H6.6Y/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;7-8-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-3-4-2;1-2-3-4;5*1-3-2;1-2-4-5-3-1;9*1-2;;;;;;/h2*1-7H;1-6H;1-6H;1-4,6H;1-4H;1-5H;3*1-4H;1-4H;2*1-3H;5*3H2,1-2H3;1-2H,(H,3,4,5);9*1-2H3;;;;;;/q;;;3*-2;;;;;3*-2;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium)?
buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) has a molecular weight of 2269.04 g/mol, XLogP of 32.36, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;ethenylbenzene;N-ethenylmethanimine;isoquinoline;phenyliminoazanide;phenylmethylideneazanide;propane;prop-2-enylideneazanide;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;2H-triazole;hexakis(yttrium) is sourced from PubChem (CID 162188543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).