1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane

C229H393N27 — CID 158418710

IUPAC1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(cc1C(C)C)CN=C2.CC(C)c1cc2cn[nH]c2cc1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cnncc1C(C)C.CC(C)c1nccnc1C(C)C
InChIInChI=1S/C14H19N.5C13H18N2.C12H18.4C11H17N.6C10H16N2.17C2H6/c1-9(2)13-5-11-7-15-8-12(11)6-14(13)10(3)4;1-8(2)11-5-10-7-14-15-13(10)6-12(11)9(3)4;2*1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4;2*1-8(2)11-6-5-10-7-14-15-13(10)12(11)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;2*1-7(2)9-5-11-6-12-10(9)8(3)4;1-7(2)9-5-11-12-6-10(9)8(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;2*1-7(2)9-5-6-11-12-10(9)8(3)4;17*1-2/h5-7,9-10H,8H2,1-4H3;5*5-9H,1-4H3,(H,14,15);5-10H,1-4H3;4*5-9H,1-4H3;6*5-8H,1-4H3;17*1-2H3
InChIKeyHAFKZFCMCIWJHM-UHFFFAOYSA-N
MW3524.85 g/mol
LogP73.95
Rot. Bonds34

About 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane

1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane (PubChem CID 158418710) has the molecular formula C229H393N27 and a molecular weight of 3524.85 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane.

Molecular Properties

Compound Name1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane
PubChem CID158418710
Molecular FormulaC229H393N27
Molecular Weight3524.85 g/mol
Exact Mass3522.16
IUPAC Name1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(cc1C(C)C)CN=C2.CC(C)c1cc2cn[nH]c2cc1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cnncc1C(C)C.CC(C)c1nccnc1C(C)C
InChIInChI=1S/C14H19N.5C13H18N2.C12H18.4C11H17N.6C10H16N2.17C2H6/c1-9(2)13-5-11-7-15-8-12(11)6-14(13)10(3)4;1-8(2)11-5-10-7-14-15-13(10)6-12(11)9(3)4;2*1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4;2*1-8(2)11-6-5-10-7-14-15-13(10)12(11)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;2*1-7(2)9-5-11-6-12-10(9)8(3)4;1-7(2)9-5-11-12-6-10(9)8(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;2*1-7(2)9-5-6-11-12-10(9)8(3)4;17*1-2/h5-7,9-10H,8H2,1-4H3;5*5-9H,1-4H3,(H,14,15);5-10H,1-4H3;4*5-9H,1-4H3;6*5-8H,1-4H3;17*1-2H3
InChIKeyHAFKZFCMCIWJHM-UHFFFAOYSA-N
XLogP73.95
TPSA362.00 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003524.85
LogP ≤ 573.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane with MolForge

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Related Compounds

7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854
3-(7-fluoro-1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836857
3-(7-fluoro-1H-indazol-4-yl)-7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836964
3-(7-fluoro-1H-indazol-4-yl)-7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836965
7-(2,6-Difluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(7-fluoro-1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836966
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane?
The IUPAC name of 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane (CID 158418710) is 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane.
What is the SMILES notation for 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane?
The canonical SMILES for 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(cc1C(C)C)CN=C2.CC(C)c1cc2cn[nH]c2cc1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2[nH]ncc2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccc2cn[nH]c2c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccncc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1ccnnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cncnc1C(C)C.CC(C)c1cnncc1C(C)C.CC(C)c1nccnc1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane?
The InChIKey is HAFKZFCMCIWJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.5C13H18N2.C12H18.4C11H17N.6C10H16N2.17C2H6/c1-9(2)13-5-11-7-15-8-12(11)6-14(13)10(3)4;1-8(2)11-5-10-7-14-15-13(10)6-12(11)9(3)4;2*1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4;2*1-8(2)11-6-5-10-7-14-15-13(10)12(11)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-5-6-12-7-11(10)9(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;2*1-7(2)9-5-11-6-12-10(9)8(3)4;1-7(2)9-5-11-12-6-10(9)8(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;2*1-7(2)9-5-6-11-12-10(9)8(3)4;17*1-2/h5-7,9-10H,8H2,1-4H3;5*5-9H,1-4H3,(H,14,15);5-10H,1-4H3;4*5-9H,1-4H3;6*5-8H,1-4H3;17*1-2H3.
What are the key properties of 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane?
1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane has a molecular weight of 3524.85 g/mol, XLogP of 73.95, 34 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)benzene;bis(4,5-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-indazole;bis(6,7-di(propan-2-yl)-1H-indazole);5,6-di(propan-2-yl)-1H-isoindole;2,3-di(propan-2-yl)pyrazine;bis(3,4-di(propan-2-yl)pyridazine);4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);ethane is sourced from PubChem (CID 158418710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).