2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane

C42H52 — CID 143180124

IUPAC2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane
SMILESCCC.CCCc1ccc2c(Cc3cc(C)ccc3C)c3cc(C(C)(C)C)ccc3c(Cc3cc(C)ccc3C)c2c1
InChIInChI=1S/C39H44.C3H8/c1-9-10-29-15-17-33-35(21-29)36(22-30-19-25(2)11-13-27(30)4)34-18-16-32(39(6,7)8)24-38(34)37(33)23-31-20-26(3)12-14-28(31)5;1-3-2/h11-21,24H,9-10,22-23H2,1-8H3;3H2,1-2H3
InChIKeyWSRCIPXSZRSJNN-UHFFFAOYSA-N
MW556.88 g/mol
LogP12.07
Rot. Bonds6

About 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane

2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane (PubChem CID 143180124) has the molecular formula C42H52 and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane.

Molecular Properties

Compound Name2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane
PubChem CID143180124
Molecular FormulaC42H52
Molecular Weight556.88 g/mol
Exact Mass556.41
IUPAC Name2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane
SMILESCCC.CCCc1ccc2c(Cc3cc(C)ccc3C)c3cc(C(C)(C)C)ccc3c(Cc3cc(C)ccc3C)c2c1
InChIInChI=1S/C39H44.C3H8/c1-9-10-29-15-17-33-35(21-29)36(22-30-19-25(2)11-13-27(30)4)34-18-16-32(39(6,7)8)24-38(34)37(33)23-31-20-26(3)12-14-28(31)5;1-3-2/h11-21,24H,9-10,22-23H2,1-8H3;3H2,1-2H3
InChIKeyWSRCIPXSZRSJNN-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-1,2,3,4-tetrapropylnaphthalene
CID 101211334
N-[(2,5-dimethylphenyl)methyl]-4-propylaniline
CID 55198828
2-(2,2-dimethylpropyl)-1-methyl-4-propylbenzene
CID 144633888
2-methyl-11-propyltriphenylene
CID 163874505
4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
CID 144536858
2-tert-butyl-6-ethyl-9,10-dimethylanthracene
CID 145498323
2-methyl-8-propyldibenzothiophene
CID 144955696
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
1-tert-butyl-2-(2-ethyl-5-propylphenyl)-4-methylbenzene
CID 142247670
2-(2-methyl-5-propylphenyl)acetyl chloride
CID 59115312
N-[(2,4-dimethylphenyl)methyl]-4-propylaniline
CID 28533928
2-methyl-7-propylnaphthalene
CID 59912073

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane?
The IUPAC name of 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane (CID 143180124) is 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane.
What is the SMILES notation for 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane?
The canonical SMILES for 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane is CCC.CCCc1ccc2c(Cc3cc(C)ccc3C)c3cc(C(C)(C)C)ccc3c(Cc3cc(C)ccc3C)c2c1.
What is the InChIKey of 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane?
The InChIKey is WSRCIPXSZRSJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44.C3H8/c1-9-10-29-15-17-33-35(21-29)36(22-30-19-25(2)11-13-27(30)4)34-18-16-32(39(6,7)8)24-38(34)37(33)23-31-20-26(3)12-14-28(31)5;1-3-2/h11-21,24H,9-10,22-23H2,1-8H3;3H2,1-2H3.
What are the key properties of 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane?
2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane has a molecular weight of 556.88 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9,10-bis[(2,5-dimethylphenyl)methyl]-6-propylanthracene;propane is sourced from PubChem (CID 143180124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).