methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene

C94H108O — CID 160862958

IUPACmethane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene
SMILESC.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc2ccc3cccc4ccc1c2c34.Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)cc(C(C)C)c2)c(C)c1.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)c(Oc2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C27H32.C19H16.C18H22O.C17H16.C12H18.CH4/c1-16(2)23-13-24(26-19(5)9-17(3)10-20(26)6)15-25(14-23)27-21(7)11-18(4)12-22(27)8;1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)16-6-8-17(9-7-16)19-18-14(4)10-13(3)11-15(18)5;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-8(2)12-10(4)6-9(3)7-11(12)5;/h9-16H,1-8H3;3-12H,1-2H3;6-12H,1-5H3;3-12H,1-2H3;6-8H,1-5H3;1H4
InChIKeySKSQWQOSHQIEEO-UHFFFAOYSA-N
MW1253.90 g/mol
LogP28.72
Rot. Bonds9

About methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene

methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene (PubChem CID 160862958) has the molecular formula C94H108O and a molecular weight of 1253.90 g/mol. Its IUPAC name is methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene.

Molecular Properties

Compound Namemethane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene
PubChem CID160862958
Molecular FormulaC94H108O
Molecular Weight1253.90 g/mol
Exact Mass1252.84
IUPAC Namemethane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene
SMILESC.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc2ccc3cccc4ccc1c2c34.Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)cc(C(C)C)c2)c(C)c1.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)c(Oc2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C27H32.C19H16.C18H22O.C17H16.C12H18.CH4/c1-16(2)23-13-24(26-19(5)9-17(3)10-20(26)6)15-25(14-23)27-21(7)11-18(4)12-22(27)8;1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)16-6-8-17(9-7-16)19-18-14(4)10-13(3)11-15(18)5;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-8(2)12-10(4)6-9(3)7-11(12)5;/h9-16H,1-8H3;3-12H,1-2H3;6-12H,1-5H3;3-12H,1-2H3;6-8H,1-5H3;1H4
InChIKeySKSQWQOSHQIEEO-UHFFFAOYSA-N
XLogP28.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.90
LogP ≤ 528.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene?
The IUPAC name of methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene (CID 160862958) is methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene.
What is the SMILES notation for methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene?
The canonical SMILES for methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene is C.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc2ccc3cccc4ccc1c2c34.Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)cc(C(C)C)c2)c(C)c1.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)c(Oc2ccc(C(C)C)cc2)c(C)c1.
What is the InChIKey of methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene?
The InChIKey is SKSQWQOSHQIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32.C19H16.C18H22O.C17H16.C12H18.CH4/c1-16(2)23-13-24(26-19(5)9-17(3)10-20(26)6)15-25(14-23)27-21(7)11-18(4)12-22(27)8;1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)16-6-8-17(9-7-16)19-18-14(4)10-13(3)11-15(18)5;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-8(2)12-10(4)6-9(3)7-11(12)5;/h9-16H,1-8H3;3-12H,1-2H3;6-12H,1-5H3;3-12H,1-2H3;6-8H,1-5H3;1H4.
What are the key properties of methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene?
methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene has a molecular weight of 1253.90 g/mol, XLogP of 28.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene is sourced from PubChem (CID 160862958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).