Question 1

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

Accepted Answer

The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine (CID 159388796) is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine.

Question 2

What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

Accepted Answer

The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine is C.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(C2CC2)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc[n+](C)c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CCc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

Question 3

What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

Accepted Answer

The InChIKey is LLVPJARBUZSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H14.C11H13N.C11H15N.C11H17N.C10H15N.C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.2C9H13NO.11C9H13N.C9H14N.C9H12.3C8H11N.2C7H10N2.CH4/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-5-6-11(12-7-10)9-3-4-9;1-8(2)10-5-6-11(9(3)4)12-7-10;1-4-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)6-10(9)11;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;11*1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-5-4-6-10(3)7-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;/h4-10H,1-3H3;3-10H,1-2H3;3-8,12H,1-2H3;5-9H,3-4H2,1-2H3;5-9H,1-4H3;5-8H,4H2,1-3H3;4-7,11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;11*4-7H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3*3-7H,1-2H3;2*3-6H,1-2H3;1H4/q;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;.

Question 4

What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

Accepted Answer

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 4891.58 g/mol, XLogP of 92.60, 38 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 159388796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID	159388796
Molecular Formula	C320H441BrClF4N26O3+
Molecular Weight	4891.58 g/mol
Exact Mass	4886.40
IUPAC Name	1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-cyclopropyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;1-fluoro-3-propan-2-ylbenzene;methane;2-methoxy-5-propan-2-ylpyridine;2-methyl-1-oxido-5-propan-2-ylpyridin-1-ium;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylnaphthalene;5-methyl-2-propan-2-ylphenol;undecakis(2-methyl-5-propan-2-ylpyridine);1-methyl-3-propan-2-ylpyridin-1-ium;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine
SMILES	C.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(C2CC2)nc1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc[n+](C)c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CCc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)c2ccccc12.Cc1ccc(C(C)C)c[n+]1[O-].Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChI	InChI=1S/C14H16.C13H14.C11H13N.C11H15N.C11H17N.C10H15N.C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.2C9H13NO.11C9H13N.C9H14N.C9H12.3C8H11N.2C7H10N2.CH4/c1-10(2)12-9-8-11(3)13-6-4-5-7-14(12)13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-5-6-11(12-7-10)9-3-4-9;1-8(2)10-5-6-11(9(3)4)12-7-10;1-4-10-6-5-9(7-11-10)8(2)3;1-7(2)9-5-4-8(3)6-10(9)11;21-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;21-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10(11)6-9;111-7(2)9-5-4-8(3)10-6-9;1-8(2)9-5-4-6-10(3)7-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;/h4-10H,1-3H3;3-10H,1-2H3;3-8,12H,1-2H3;5-9H,3-4H2,1-2H3;5-9H,1-4H3;5-8H,4H2,1-3H3;4-7,11H,1-3H3;34-8H,1-3H3;23-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;24-7H,1-3H3;114-7H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;33-7H,1-2H3;2*3-6H,1-2H3;1H4/q;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;
InChIKey	LLVPJARBUZSSHH-UHFFFAOYSA-N
XLogP	92.60
TPSA	372.54 Å²
H-Bond Donors	2
H-Bond Acceptors	26
Rotatable Bonds	38
Heavy Atoms	355
Complexity	—

Rule	Value
MW ≤ 500	4891.58
LogP ≤ 5	92.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions