2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine

C59H116N8O — CID 167538965

IUPAC2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1cccc[nH]1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cncnc1
InChIInChI=1S/C7H6N2.C5H5NO.C5H5N.C5H12.2C4H4N2.4C4H10.6C2H6.CH4/c1-2-6-9-7(3-1)4-5-8-9;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-5(2,3)4;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-4(2)3;6*1-2;/h1-6H;1-4H,(H,6,7);1-5H;1-4H3;2*1-4H;4*4H,1-3H3;6*1-2H3;1H4
InChIKeyAXNBEOBCLIDPSV-UHFFFAOYSA-N
MW953.63 g/mol
LogP19.24
Rot. Bonds

About 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine

2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine (PubChem CID 167538965) has the molecular formula C59H116N8O and a molecular weight of 953.63 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine
PubChem CID167538965
Molecular FormulaC59H116N8O
Molecular Weight953.63 g/mol
Exact Mass952.93
IUPAC Name2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1cccc[nH]1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cncnc1
InChIInChI=1S/C7H6N2.C5H5NO.C5H5N.C5H12.2C4H4N2.4C4H10.6C2H6.CH4/c1-2-6-9-7(3-1)4-5-8-9;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-5(2,3)4;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-4(2)3;6*1-2;/h1-6H;1-4H,(H,6,7);1-5H;1-4H3;2*1-4H;4*4H,1-3H3;6*1-2H3;1H4
InChIKeyAXNBEOBCLIDPSV-UHFFFAOYSA-N
XLogP19.24
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.63
LogP ≤ 519.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;pyrazine;1H-pyridin-2-one
CID 145202004
1H-benzimidazole;1,3-benzothiazole;imidazo[1,2-a]pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;bis(pyridine);bis(1H-pyridin-2-one);pyrimidine;quinoline;quinoxaline;1,2,4-triazine;[1,2,4]triazolo[1,5-a]pyridine
CID 159128261
benzene;ethane;methane;hexakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;1,3,5-triazine
CID 158402451
tetrakis(2,2-dimethylpropane);pyrazine;pyridazine;pyridine;pyrimidine
CID 158173067
ethane;methane;tetrakis(2-methylpropane);pyridine;pyrimidine
CID 158907010
tert-butylbenzene;ethane;methane;2-methylpropane;pyridine
CID 162015945
tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 159559500
ethane;pyrazine;pyridazine;pyridine;pyrimidine
CID 159887592
1H-pyridin-2-one
CID 157260165
(213C)1H-pyridin-2-one
CID 12998482
(211C)1H-pyridin-2-one
CID 11788262
benzene;ethane;icosakis(2-methylpropane);naphthalene;pentakis(pyrimidine)
CID 159918770

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine?
The IUPAC name of 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine (CID 167538965) is 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine.
What is the SMILES notation for 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine?
The canonical SMILES for 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine is C.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1cccc[nH]1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cncnc1.
What is the InChIKey of 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine?
The InChIKey is AXNBEOBCLIDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C5H5NO.C5H5N.C5H12.2C4H4N2.4C4H10.6C2H6.CH4/c1-2-6-9-7(3-1)4-5-8-9;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-5(2,3)4;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-4(2)3;6*1-2;/h1-6H;1-4H,(H,6,7);1-5H;1-4H3;2*1-4H;4*4H,1-3H3;6*1-2H3;1H4.
What are the key properties of 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine?
2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine has a molecular weight of 953.63 g/mol, XLogP of 19.24, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;methane;tetrakis(2-methylpropane);pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine is sourced from PubChem (CID 167538965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).