1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene

C50H66O — CID 159090992

IUPAC1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Oc2ccc(C(C)C)cc2)cc1.Cc1cc(C(C)C)ccc1-c1ccc(C(C)C)cc1C
InChIInChI=1S/C20H26.C18H22O.C12H18/c1-13(2)17-7-9-19(15(5)11-17)20-10-8-18(14(3)4)12-16(20)6;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h7-14H,1-6H3;5-14H,1-4H3;5-10H,1-4H3
InChIKeyKCBAGCPCWNWZLT-UHFFFAOYSA-N
MW683.08 g/mol
LogP15.88
Rot. Bonds9

About 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene

1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene (PubChem CID 159090992) has the molecular formula C50H66O and a molecular weight of 683.08 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene
PubChem CID159090992
Molecular FormulaC50H66O
Molecular Weight683.08 g/mol
Exact Mass682.51
IUPAC Name1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Oc2ccc(C(C)C)cc2)cc1.Cc1cc(C(C)C)ccc1-c1ccc(C(C)C)cc1C
InChIInChI=1S/C20H26.C18H22O.C12H18/c1-13(2)17-7-9-19(15(5)11-17)20-10-8-18(14(3)4)12-16(20)6;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h7-14H,1-6H3;5-14H,1-4H3;5-10H,1-4H3
InChIKeyKCBAGCPCWNWZLT-UHFFFAOYSA-N
XLogP15.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.08
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene?
The IUPAC name of 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene (CID 159090992) is 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene?
The canonical SMILES for 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene is CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Oc2ccc(C(C)C)cc2)cc1.Cc1cc(C(C)C)ccc1-c1ccc(C(C)C)cc1C.
What is the InChIKey of 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene?
The InChIKey is KCBAGCPCWNWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26.C18H22O.C12H18/c1-13(2)17-7-9-19(15(5)11-17)20-10-8-18(14(3)4)12-16(20)6;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h7-14H,1-6H3;5-14H,1-4H3;5-10H,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene?
1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene has a molecular weight of 683.08 g/mol, XLogP of 15.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)benzene;2-methyl-1-(2-methyl-4-propan-2-ylphenyl)-4-propan-2-ylbenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 159090992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).