1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline

C76H117N13 — CID 157419751

IUPAC1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline
SMILESCC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ncc2ccccc21.Cn1ccc2cccnc21.Cn1ccc2ccncc21.Cn1ccc2cnccc21.Cn1cnc2cncnc21.c1ccc2ncccc2c1
InChIInChI=1S/C11H14N2.C9H7N.3C8H8N2.C6H6N4.4C5H12.3C2H6/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-2-6-9-8(4-1)5-3-7-10-9;1-10-5-3-7-6-9-4-2-8(7)10;1-10-5-3-7-2-4-9-6-8(7)10;1-10-6-4-7-3-2-5-9-8(7)10;1-10-4-9-5-2-7-3-8-6(5)10;4*1-5(2,3)4;3*1-2/h4-8H,1-3H3;1-7H;3*2-6H,1H3;2-4H,1H3;4*1-4H3;3*1-2H3
InChIKeyBPGOYUZKWVJZOP-UHFFFAOYSA-N
MW1212.86 g/mol
LogP21.40
Rot. Bonds

About 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline

1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline (PubChem CID 157419751) has the molecular formula C76H117N13 and a molecular weight of 1212.86 g/mol. Its IUPAC name is 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline.

Molecular Properties

Compound Name1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline
PubChem CID157419751
Molecular FormulaC76H117N13
Molecular Weight1212.86 g/mol
Exact Mass1211.96
IUPAC Name1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline
SMILESCC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ncc2ccccc21.Cn1ccc2cccnc21.Cn1ccc2ccncc21.Cn1ccc2cnccc21.Cn1cnc2cncnc21.c1ccc2ncccc2c1
InChIInChI=1S/C11H14N2.C9H7N.3C8H8N2.C6H6N4.4C5H12.3C2H6/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-2-6-9-8(4-1)5-3-7-10-9;1-10-5-3-7-6-9-4-2-8(7)10;1-10-5-3-7-2-4-9-6-8(7)10;1-10-6-4-7-3-2-5-9-8(7)10;1-10-4-9-5-2-7-3-8-6(5)10;4*1-5(2,3)4;3*1-2/h4-8H,1-3H3;1-7H;3*2-6H,1H3;2-4H,1H3;4*1-4H3;3*1-2H3
InChIKeyBPGOYUZKWVJZOP-UHFFFAOYSA-N
XLogP21.40
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.86
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline?
The IUPAC name of 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline (CID 157419751) is 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline.
What is the SMILES notation for 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline?
The canonical SMILES for 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline is CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ncc2ccccc21.Cn1ccc2cccnc21.Cn1ccc2ccncc21.Cn1ccc2cnccc21.Cn1cnc2cncnc21.c1ccc2ncccc2c1.
What is the InChIKey of 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline?
The InChIKey is BPGOYUZKWVJZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C9H7N.3C8H8N2.C6H6N4.4C5H12.3C2H6/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-2-6-9-8(4-1)5-3-7-10-9;1-10-5-3-7-6-9-4-2-8(7)10;1-10-5-3-7-2-4-9-6-8(7)10;1-10-6-4-7-3-2-5-9-8(7)10;1-10-4-9-5-2-7-3-8-6(5)10;4*1-5(2,3)4;3*1-2/h4-8H,1-3H3;1-7H;3*2-6H,1H3;2-4H,1H3;4*1-4H3;3*1-2H3.
What are the key properties of 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline?
1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline has a molecular weight of 1212.86 g/mol, XLogP of 21.40, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline is sourced from PubChem (CID 157419751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).