1-methyl-4-propan-2-ylbenzene;picene

C54H42 — CID 173420307

IUPAC1-methyl-4-propan-2-ylbenzene;picene
SMILESCc1ccc(C(C)C)cc1.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/2C22H14.C10H14/c2*1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-8(2)10-6-4-9(3)5-7-10/h2*1-14H;4-8H,1-3H3
InChIKeyGROYSYPQKLFNOC-UHFFFAOYSA-N
MW690.93 g/mol
LogP15.72
Rot. Bonds1

About 1-methyl-4-propan-2-ylbenzene;picene

1-methyl-4-propan-2-ylbenzene;picene (PubChem CID 173420307) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;picene.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;picene
PubChem CID173420307
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name1-methyl-4-propan-2-ylbenzene;picene
SMILESCc1ccc(C(C)C)cc1.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/2C22H14.C10H14/c2*1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-8(2)10-6-4-9(3)5-7-10/h2*1-14H;4-8H,1-3H3
InChIKeyGROYSYPQKLFNOC-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-ylchrysene
CID 54288405
10-methyl-2-propan-2-ylphenanthrene
CID 613068
phenanthrene;toluene
CID 158347700
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium;dihydrochloride
CID 176507684
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
CID 137319832
1-propan-2-ylphenanthrene
CID 12628671
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;picene?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;picene (CID 173420307) is 1-methyl-4-propan-2-ylbenzene;picene.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;picene?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;picene is Cc1ccc(C(C)C)cc1.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;picene?
The InChIKey is GROYSYPQKLFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14.C10H14/c2*1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-8(2)10-6-4-9(3)5-7-10/h2*1-14H;4-8H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylbenzene;picene?
1-methyl-4-propan-2-ylbenzene;picene has a molecular weight of 690.93 g/mol, XLogP of 15.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;picene is sourced from PubChem (CID 173420307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).