1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

C58H91BrN4 — CID 159572030

IUPAC1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
SMILESC.C.C.C.C.C.CC(C)c1cccc(Br)c1.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1
InChIInChI=1S/C10H11N.C9H11Br.C9H12.3C8H11N.6CH4/c1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-4-3-5-9(10)6-8;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;;;;;;/h3-6,8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;6*1H4
InChIKeyMHYBNOULHMTZIO-UHFFFAOYSA-N
MW924.30 g/mol
LogP19.50
Rot. Bonds6

About 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 159572030) has the molecular formula C58H91BrN4 and a molecular weight of 924.30 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
PubChem CID159572030
Molecular FormulaC58H91BrN4
Molecular Weight924.30 g/mol
Exact Mass922.64
IUPAC Name1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
SMILESC.C.C.C.C.C.CC(C)c1cccc(Br)c1.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1
InChIInChI=1S/C10H11N.C9H11Br.C9H12.3C8H11N.6CH4/c1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-4-3-5-9(10)6-8;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;;;;;;/h3-6,8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;6*1H4
InChIKeyMHYBNOULHMTZIO-UHFFFAOYSA-N
XLogP19.50
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.30
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenyl]acetonitrile
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4-(4-Bromophenyl)-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine
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p-Bromophenylterpyridine
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 159572030) is 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is C.C.C.C.C.C.CC(C)c1cccc(Br)c1.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The InChIKey is MHYBNOULHMTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C9H11Br.C9H12.3C8H11N.6CH4/c1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-4-3-5-9(10)6-8;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;;;;;;/h3-6,8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;6*1H4.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 924.30 g/mol, XLogP of 19.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;cumene;methane;3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 159572030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).